For BMRB entry 19497: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (R): N 117.187 117.187 121.685 -4.498 RESID 2 (R): C 172.315 172.315 175.486 -3.171 RESID 2 (R): CA 55.100 55.100 55.837 -0.737 RESID 2 (R): CB 29.000 29.000 29.889 -0.889 RESID 2 (R): H 7.766 7.766 8.215 -0.449 RESID 3 (L): N 125.426 125.426 123.236 2.190 RESID 3 (L): C 173.996 173.996 174.776 -0.780 RESID 3 (L): CA 52.600 52.600 54.363 -1.763 RESID 3 (L): CB 45.100 45.100 46.160 -1.060 RESID 3 (L): H 8.246 8.246 8.081 0.165 RESID 4 (F): N 122.682 122.682 124.476 -1.794 RESID 4 (F): C 175.512 175.512 174.663 0.849 RESID 4 (F): CA 55.700 55.700 54.828 0.872 RESID 4 (F): CB 41.800 41.800 39.382 2.418 RESID 4 (F): H 9.390 9.390 8.899 0.491 RESID 5 (E): N 125.826 125.826 123.427 2.399 RESID 5 (E): C 175.679 175.679 175.402 0.277 RESID 5 (E): CA 56.400 56.400 53.752 2.648 RESID 5 (E): CB 29.400 29.400 33.523 -4.123 RESID 5 (E): H 9.190 9.190 8.667 0.523 RESID 6 (C): N 121.540 121.540 119.703 1.837 RESID 6 (C): C 175.738 175.738 174.061 1.677 RESID 6 (C): CA 56.100 56.100 57.705 -1.605 RESID 6 (C): CB 28.200 28.200 30.078 -1.878 RESID 6 (C): H 8.158 8.158 8.591 -0.433 RESID 7 (S): N 116.299 116.299 118.478 -2.179 RESID 7 (S): C 173.277 173.277 173.128 0.149 RESID 7 (S): CA 58.300 58.300 57.089 1.211 RESID 7 (S): CB 64.300 64.300 63.809 0.491 RESID 7 (S): H 7.734 7.734 8.267 -0.533 RESID 8 (N): N 127.642 127.642 125.034 2.608 RESID 8 (N): C 177.812 177.812 174.800 3.012 RESID 8 (N): CA 55.900 55.900 52.981 2.919 RESID 8 (N): CB 39.200 39.200 39.548 -0.348 RESID 8 (N): H 8.006 8.006 8.777 -0.771 RESID 9 (K): N 122.472 122.472 120.233 2.239 RESID 9 (K): C 177.932 177.932 177.060 0.872 RESID 9 (K): CA 59.300 59.300 57.209 2.091 RESID 9 (K): CB 32.400 32.400 33.199 -0.799 RESID 9 (K): H 8.350 8.350 8.296 0.054 RESID 10 (T): N 109.478 109.478 114.826 -5.348 RESID 10 (T): C 175.241 175.241 174.875 0.366 RESID 10 (T): CA 62.400 62.400 61.948 0.452 RESID 10 (T): CB 69.700 69.700 68.357 1.343 RESID 10 (T): H 8.486 8.486 8.510 -0.024 RESID 11 (G): N 110.146 110.146 110.470 -0.324 RESID 11 (G): C 172.717 172.717 173.447 -0.730 RESID 11 (G): CA 44.700 44.700 44.671 0.029 RESID 11 (G): H 8.014 8.014 7.624 0.390 RESID 12 (R): N 117.911 117.911 117.647 0.264 RESID 12 (R): C 173.660 173.660 175.734 -2.074 RESID 12 (R): CA 53.800 53.800 55.194 -1.395 RESID 12 (R): CB 32.400 32.400 29.365 3.035 RESID 12 (R): H 7.342 7.342 7.801 -0.459 RESID 13 (F): N 122.082 122.082 118.948 3.134 RESID 13 (F): C 174.525 174.525 175.261 -0.736 RESID 13 (F): CA 58.700 58.700 56.249 2.451 RESID 13 (F): CB 38.900 38.900 38.064 0.836 RESID 13 (F): H 8.462 8.462 8.023 0.439 RESID 14 (L): N 129.559 129.559 121.775 7.784 RESID 14 (L): C 174.071 174.071 175.569 -1.498 RESID 14 (L): CA 54.100 54.100 54.292 -0.192 RESID 14 (L): CB 45.500 45.500 43.141 2.359 RESID 14 (L): H 8.054 8.054 7.317 0.737 RESID 15 (A): N 126.873 126.873 130.552 -3.679 RESID 15 (A): C 176.826 176.826 176.499 0.327 RESID 15 (A): CA 49.900 49.900 50.997 -1.097 RESID 15 (A): CB 20.300 20.300 22.118 -1.818 RESID 15 (A): H 8.190 8.190 8.097 0.093 RESID 16 (T): N 120.557 120.557 117.558 2.999 RESID 16 (T): C 173.449 173.449 174.758 -1.309 RESID 16 (T): CA 61.500 61.500 62.723 -1.223 RESID 16 (T): CB 70.500 70.500 68.830 1.670 RESID 16 (T): H 9.014 9.014 8.669 0.345 RESID 17 (E): N 129.862 129.862 126.499 3.363 RESID 17 (E): C 175.703 175.703 175.882 -0.179 RESID 17 (E): CA 56.900 56.900 54.892 2.007 RESID 17 (E): CB 29.200 29.200 29.166 0.034 RESID 17 (E): H 9.118 9.118 8.501 0.617 RESID 18 (I): N 128.992 128.992 119.785 9.207 RESID 18 (I): C 175.994 175.994 175.682 0.312 RESID 18 (I): CA 59.600 59.600 61.048 -1.448 RESID 18 (I): CB 37.300 37.300 38.478 -1.179 RESID 18 (I): H 8.686 8.686 7.662 1.024 RESID 19 (V): N 127.812 127.812 116.569 11.243 RESID 19 (V): C 175.611 175.611 175.232 0.379 RESID 19 (V): CA 62.700 62.700 62.120 0.580 RESID 19 (V): CB 32.000 32.000 31.476 0.524 RESID 19 (V): H 8.422 8.422 8.102 0.320 RESID 20 (D): N 123.008 123.008 120.959 2.049 RESID 20 (D): C 175.669 175.669 176.265 -0.596 RESID 20 (D): CA 54.900 54.900 55.146 -0.246 RESID 20 (D): CB 38.500 38.500 41.300 -2.800 RESID 20 (D): H 8.894 8.894 8.151 0.743 RESID 21 (F): N 112.724 112.724 124.753 -12.029 RESID 21 (F): C 174.706 174.706 175.966 -1.260 RESID 21 (F): CA 56.200 56.200 57.696 -1.496 RESID 21 (F): CB 41.000 41.000 39.228 1.772 RESID 21 (F): H 6.261 6.261 8.322 -2.061 RESID 22 (T): N 112.022 112.022 117.385 -5.363 RESID 22 (T): C 175.111 175.111 175.125 -0.014 RESID 22 (T): CA 60.100 60.100 61.528 -1.428 RESID 22 (T): H 9.422 9.422 8.414 1.008 RESID 23 (Q): N 122.305 122.305 122.980 -0.675 RESID 23 (Q): C 176.564 176.564 177.827 -1.263 RESID 23 (Q): CA 58.600 58.600 59.907 -1.307 RESID 23 (Q): CB 26.900 26.900 28.471 -1.571 RESID 23 (Q): H 9.470 9.470 9.027 0.443 RESID 24 (D): N 114.251 114.251 118.852 -4.601 RESID 24 (D): C 174.839 174.839 176.989 -2.150 RESID 24 (D): CA 55.700 55.700 56.530 -0.830 RESID 24 (D): CB 40.500 40.500 40.439 0.061 RESID 24 (D): H 7.534 7.534 8.590 -1.056 RESID 25 (D): N 116.046 116.046 117.931 -1.885 RESID 25 (D): C 176.087 176.087 175.025 1.062 RESID 25 (D): CA 54.500 54.500 54.607 -0.107 RESID 25 (D): CB 40.600 40.600 41.078 -0.478 RESID 25 (D): H 7.454 7.454 7.788 -0.334 RESID 26 (L): N 121.535 121.535 121.257 0.278 RESID 26 (L): C 176.343 176.343 175.154 1.189 RESID 26 (L): CA 55.000 55.000 53.179 1.821 RESID 26 (L): CB 41.300 41.300 41.769 -0.469 RESID 26 (L): H 8.014 8.014 7.081 0.933 RESID 27 (D): N 127.804 127.804 124.539 3.265 RESID 27 (D): C 176.947 176.947 176.767 0.180 RESID 27 (D): CA 54.000 54.000 53.684 0.316 RESID 27 (D): CB 43.400 43.400 42.339 1.061 RESID 27 (D): H 8.326 8.326 7.947 0.379 RESID 28 (E): N 123.641 123.641 120.624 3.017 RESID 28 (E): C 176.141 176.141 176.009 0.132 RESID 28 (E): CA 54.500 54.500 57.481 -2.982 RESID 28 (E): CB 32.700 32.700 29.356 3.344 RESID 28 (E): H 8.278 8.278 8.964 -0.686 RESID 29 (N): N 120.901 120.901 116.996 3.905 RESID 29 (N): C 174.383 174.383 174.344 0.039 RESID 29 (N): CA 57.300 57.300 52.768 4.532 RESID 29 (N): CB 38.300 38.300 39.112 -0.812 RESID 29 (N): H 8.022 8.022 8.345 -0.323 RESID 30 (D): N 125.016 125.016 118.698 6.318 RESID 30 (D): C 175.679 175.679 173.772 1.907 RESID 30 (D): CA 52.300 52.300 53.320 -1.020 RESID 30 (D): CB 41.000 41.000 44.889 -3.889 RESID 30 (D): H 8.142 8.142 7.970 0.172 RESID 31 (V): N 121.540 121.540 118.804 2.736 RESID 31 (V): C 175.675 175.675 174.621 1.054 RESID 31 (V): CA 62.000 62.000 61.301 0.699 RESID 31 (V): CB 32.800 32.800 33.469 -0.669 RESID 31 (V): H 8.158 8.158 8.596 -0.438 RESID 32 (Y): N 126.116 126.116 124.331 1.785 RESID 32 (Y): C 173.449 173.449 175.071 -1.622 RESID 32 (Y): CA 56.000 56.000 55.944 0.056 RESID 32 (Y): H 8.294 8.294 8.578 -0.284 RESID 33 (L): N 121.235 121.235 119.507 1.728 RESID 33 (L): C 174.948 174.948 175.554 -0.606 RESID 33 (L): CA 53.300 53.300 53.419 -0.119 RESID 33 (L): CB 45.700 45.700 43.190 2.510 RESID 33 (L): H 9.142 9.142 8.672 0.470 RESID 34 (L): N 127.452 127.452 125.429 2.023 RESID 34 (L): C 174.084 174.084 175.872 -1.788 RESID 34 (L): CA 53.200 53.200 54.082 -0.882 RESID 34 (L): CB 44.700 44.700 42.222 2.478 RESID 34 (L): H 9.686 9.686 8.262 1.424 RESID 35 (D): N 126.977 126.977 126.779 0.198 RESID 35 (D): C 177.009 177.009 175.641 1.368 RESID 35 (D): CA 52.600 52.600 53.209 -0.609 RESID 35 (D): CB 41.400 41.400 40.444 0.956 RESID 35 (D): H 9.446 9.446 8.599 0.847 RESID 36 (T): N 118.735 118.735 117.951 0.784 RESID 36 (T): C 175.252 175.252 175.830 -0.578 RESID 36 (T): CA 60.500 60.500 62.839 -2.339 RESID 36 (T): CB 68.000 68.000 69.143 -1.143 RESID 36 (T): H 8.310 8.310 7.909 0.401 RESID 37 (W): N 122.289 122.289 127.743 -5.454 RESID 37 (W): C 177.189 177.189 177.012 0.177 RESID 37 (W): CA 61.500 61.500 61.274 0.226 RESID 37 (W): CB 28.800 28.800 29.360 -0.560 RESID 37 (W): H 9.022 9.022 9.027 -0.005 RESID 38 (D): N 117.370 117.370 115.593 1.777 RESID 38 (D): C 175.290 175.290 175.888 -0.598 RESID 38 (D): CA 55.400 55.400 56.193 -0.793 RESID 38 (D): CB 41.100 41.100 41.206 -0.107 RESID 38 (D): H 8.518 8.518 8.348 0.170 RESID 39 (Q): N 111.522 111.522 117.023 -5.501 RESID 39 (Q): C 173.099 173.099 173.992 -0.893 RESID 39 (Q): CA 54.500 54.500 55.620 -1.120 RESID 39 (Q): CB 28.900 28.900 31.729 -2.829 RESID 39 (Q): H 7.118 7.118 7.400 -0.282 RESID 40 (I): N 121.103 121.103 124.355 -3.252 RESID 40 (I): C 174.406 174.406 175.062 -0.656 RESID 40 (I): CA 58.900 58.900 59.786 -0.886 RESID 40 (I): CB 38.900 38.900 38.700 0.200 RESID 40 (I): H 8.422 8.422 8.304 0.118 RESID 41 (F): N 123.856 123.856 126.295 -2.439 RESID 41 (F): C 174.537 174.537 175.416 -0.879 RESID 41 (F): CA 55.900 55.900 58.883 -2.983 RESID 41 (F): CB 42.200 42.200 40.336 1.864 RESID 41 (F): H 9.222 9.222 8.077 1.145 RESID 42 (F): N 127.400 127.400 119.737 7.663 RESID 42 (F): C 173.021 173.021 174.613 -1.592 RESID 42 (F): CA 56.300 56.300 56.907 -0.607 RESID 42 (F): CB 42.300 42.300 41.326 0.974 RESID 42 (F): H 9.358 9.358 9.141 0.217 RESID 43 (W): N 129.616 129.616 127.674 1.942 RESID 43 (W): C 174.538 174.538 175.998 -1.460 RESID 43 (W): CA 61.600 61.600 57.992 3.608 RESID 43 (W): CB 38.200 38.200 29.791 8.409 RESID 43 (W): H 9.646 9.646 8.894 0.752 RESID 44 (I): N 121.402 121.402 129.657 -8.255 RESID 44 (I): C 175.738 175.738 175.667 0.071 RESID 44 (I): CA 57.600 57.600 59.864 -2.264 RESID 44 (I): CB 39.100 39.100 36.941 2.159 RESID 44 (I): H 7.838 7.838 9.047 -1.209 RESID 45 (G): N 114.403 114.403 114.334 0.069 RESID 45 (G): C 175.519 175.519 174.306 1.213 RESID 45 (G): CA 46.500 46.500 44.475 2.025 RESID 45 (G): H 7.742 7.742 8.629 -0.887 RESID 46 (K): N 123.585 123.585 122.828 0.757 RESID 46 (K): C 177.790 177.790 178.540 -0.750 RESID 46 (K): CA 58.700 58.700 58.964 -0.264 RESID 46 (K): CB 32.200 32.200 32.761 -0.561 RESID 46 (K): H 8.942 8.942 9.017 -0.075 RESID 47 (G): N 107.819 107.819 106.856 0.963 RESID 47 (G): C 174.298 174.298 173.240 1.058 RESID 47 (G): CA 44.300 44.300 44.703 -0.403 RESID 47 (G): H 8.670 8.670 7.835 0.835 RESID 48 (A): N 123.965 123.965 123.070 0.895 RESID 48 (A): C 177.189 177.189 177.239 -0.050 RESID 48 (A): CA 52.100 52.100 51.073 1.027 RESID 48 (A): CB 19.000 19.000 19.942 -0.942 RESID 48 (A): H 7.230 7.230 7.501 -0.271 RESID 49 (N): N 119.667 119.667 116.876 2.791 RESID 49 (N): C 175.797 175.797 176.750 -0.953 RESID 49 (N): CA 54.200 54.200 52.632 1.569 RESID 49 (N): CB 41.100 41.100 39.816 1.284 RESID 49 (N): H 8.526 8.526 8.570 -0.044 RESID 50 (E): N 112.272 112.272 124.754 -12.482 RESID 50 (E): C 178.128 178.128 178.488 -0.360 RESID 50 (E): CA 59.600 59.600 59.045 0.554 RESID 50 (E): CB 29.300 29.300 29.820 -0.520 RESID 50 (E): H 7.814 7.814 9.001 -1.187 RESID 51 (S): N 113.952 113.952 115.896 -1.944 RESID 51 (S): C 177.874 177.874 176.441 1.433 RESID 51 (S): CA 61.100 61.100 61.953 -0.853 RESID 51 (S): CB 60.900 60.900 63.092 -2.192 RESID 51 (S): H 8.342 8.342 8.623 -0.281 RESID 52 (E): N 119.930 119.930 119.738 0.192 RESID 52 (E): C 178.827 178.827 177.153 1.674 RESID 52 (E): CA 57.900 57.900 58.450 -0.550 RESID 52 (E): CB 29.300 29.300 29.623 -0.323 RESID 52 (E): H 7.806 7.806 8.209 -0.403 RESID 53 (K): N 118.112 118.112 117.488 0.624 RESID 53 (K): C 178.802 178.802 179.087 -0.285 RESID 53 (K): CA 60.000 60.000 58.465 1.535 RESID 53 (K): CB 32.200 32.200 32.805 -0.605 RESID 53 (K): H 7.670 7.670 7.429 0.241 RESID 54 (E): N 117.700 117.700 120.459 -2.759 RESID 54 (E): C 177.733 177.733 178.000 -0.267 RESID 54 (E): CA 58.200 58.200 58.603 -0.403 RESID 54 (E): CB 29.300 29.300 29.785 -0.485 RESID 54 (E): H 7.934 7.934 8.440 -0.506 RESID 55 (A): N 120.395 120.395 121.893 -1.498 RESID 55 (A): CA 52.200 52.200 51.084 1.116 RESID 55 (A): CB 17.200 17.200 17.478 -0.278 RESID 55 (A): H 7.238 7.238 7.752 -0.514 RESID 56 (A): C 177.526 177.526 178.565 -1.039 RESID 56 (A): CA 55.600 55.600 54.748 0.851 RESID 56 (A): CB 19.600 19.600 18.743 0.857 RESID 57 (A): N 117.753 117.753 120.628 -2.875 RESID 57 (A): C 180.072 180.072 179.544 0.528 RESID 57 (A): CA 55.200 55.200 55.297 -0.097 RESID 57 (A): CB 17.400 17.400 18.064 -0.664 RESID 57 (A): H 7.990 7.990 8.369 -0.379 RESID 58 (E): N 118.444 118.444 116.952 1.492 RESID 58 (E): C 179.225 179.225 179.020 0.205 RESID 58 (E): CA 59.600 59.600 59.681 -0.081 RESID 58 (E): CB 28.900 28.900 29.253 -0.353 RESID 58 (E): H 7.582 7.582 8.496 -0.914 RESID 59 (T): N 119.842 119.842 117.093 2.749 RESID 59 (T): C 175.781 175.781 176.111 -0.330 RESID 59 (T): CA 66.200 66.200 66.405 -0.205 RESID 59 (T): CB 67.600 67.600 68.145 -0.545 RESID 59 (T): H 8.422 8.422 7.588 0.834 RESID 60 (A): N 122.454 122.454 124.096 -1.642 RESID 60 (A): C 178.583 178.583 179.201 -0.618 RESID 60 (A): CA 55.200 55.200 55.061 0.139 RESID 60 (A): CB 18.100 18.100 17.531 0.569 RESID 60 (A): H 7.966 7.966 7.887 0.079 RESID 61 (Q): N 115.462 115.462 116.801 -1.339 RESID 61 (Q): C 178.101 178.101 178.046 0.055 RESID 61 (Q): CA 58.900 58.900 58.395 0.505 RESID 61 (Q): CB 28.100 28.100 28.473 -0.373 RESID 61 (Q): H 7.598 7.598 7.853 -0.255 RESID 62 (E): N 120.883 120.883 122.150 -1.267 RESID 62 (E): C 174.071 174.071 178.580 -4.509 RESID 62 (E): CA 54.100 54.100 59.223 -5.123 RESID 62 (E): CB 30.300 30.300 29.755 0.545 RESID 62 (E): H 7.910 7.910 8.006 -0.096 RESID 63 (Y): N 118.888 118.888 121.729 -2.841 RESID 63 (Y): C 177.874 177.874 177.792 0.082 RESID 63 (Y): CA 61.100 61.100 60.706 0.394 RESID 63 (Y): CB 39.500 39.500 38.432 1.067 RESID 63 (Y): H 8.182 8.182 8.320 -0.138 RESID 64 (L): N 119.930 119.930 118.874 1.056 RESID 64 (L): C 178.536 178.536 177.959 0.577 RESID 64 (L): CA 57.900 57.900 57.485 0.415 RESID 64 (L): CB 38.900 38.900 41.734 -2.834 RESID 64 (L): H 7.806 7.806 8.212 -0.406 RESID 65 (R): N 117.322 117.322 116.047 1.275 RESID 65 (R): C 177.436 177.436 178.172 -0.736 RESID 65 (R): CA 58.600 58.600 57.864 0.737 RESID 65 (R): CB 30.400 30.400 30.660 -0.260 RESID 65 (R): H 8.054 8.054 7.977 0.077 RESID 66 (S): N 111.783 111.783 113.110 -1.327 RESID 66 (S): C 173.652 173.652 174.440 -0.788 RESID 66 (S): CA 58.900 58.900 59.131 -0.231 RESID 66 (S): CB 63.800 63.800 64.193 -0.393 RESID 66 (S): H 7.550 7.550 7.907 -0.357 RESID 67 (H): N 124.135 124.135 124.832 -0.697 RESID 67 (H): CA 55.700 55.700 55.751 -0.051 RESID 67 (H): CB 29.200 29.200 30.239 -1.039 RESID 67 (H): H 7.134 7.134 7.504 -0.370 RESID 68 (P): C 178.101 178.101 177.033 1.068 RESID 68 (P): CA 58.900 58.900 64.549 -5.649 RESID 68 (P): CB 29.900 29.900 31.633 -1.733 RESID 69 (G): N 115.697 115.697 104.285 11.412 RESID 69 (G): C 176.641 176.641 174.797 1.844 RESID 69 (G): CA 45.000 45.000 44.274 0.726 RESID 69 (G): H 7.926 7.926 7.286 0.640 RESID 70 (S): N 115.440 115.440 115.464 -0.024 RESID 70 (S): C 173.277 173.277 174.596 -1.319 RESID 70 (S): CA 58.300 58.300 58.911 -0.612 RESID 70 (S): CB 64.300 64.300 62.092 2.208 RESID 70 (S): H 8.030 8.030 7.836 0.194 RESID 71 (R): N 127.642 127.642 120.315 7.327 RESID 71 (R): C 175.849 175.849 175.559 0.290 RESID 71 (R): CA 53.900 53.900 55.838 -1.938 RESID 71 (R): CB 30.900 30.900 30.831 0.069 RESID 71 (R): H 8.006 8.006 8.067 -0.061 RESID 72 (D): N 120.975 120.975 122.357 -1.382 RESID 72 (D): C 176.087 176.087 175.253 0.834 RESID 72 (D): CA 54.500 54.500 55.001 -0.501 RESID 72 (D): CB 40.900 40.900 41.643 -0.743 RESID 72 (D): H 8.182 8.182 8.584 -0.402 RESID 73 (L): N 121.535 121.535 123.047 -1.512 RESID 73 (L): C 177.020 177.020 176.797 0.223 RESID 73 (L): CA 55.000 55.000 54.681 0.319 RESID 73 (L): CB 42.000 42.000 42.059 -0.059 RESID 73 (L): H 8.014 8.014 8.411 -0.397 RESID 74 (D): N 120.525 120.525 118.398 2.127 RESID 74 (D): C 175.797 175.797 175.995 -0.198 RESID 74 (D): CA 54.200 54.200 53.190 1.010 RESID 74 (D): CB 41.000 41.000 40.871 0.129 RESID 74 (D): H 8.134 8.134 7.900 0.234 RESID 75 (T): N 116.656 116.656 118.067 -1.411 RESID 75 (T): CA 59.700 59.700 60.870 -1.170 RESID 75 (T): CB 69.600 69.600 69.002 0.598 RESID 75 (T): H 7.814 7.814 7.339 0.475 RESID 76 (P): C 174.538 174.538 175.416 -0.878 RESID 76 (P): CA 63.500 63.500 63.120 0.380 RESID 76 (P): CB 32.600 32.600 31.992 0.608 RESID 77 (I): N 121.402 121.402 123.128 -1.726 RESID 77 (I): C 176.132 176.132 175.629 0.503 RESID 77 (I): CA 59.100 59.100 60.434 -1.334 RESID 77 (I): CB 39.000 39.000 39.301 -0.301 RESID 77 (I): H 7.838 7.838 8.146 -0.308 RESID 78 (I): N 130.292 130.292 128.775 1.517 RESID 78 (I): C 175.084 175.084 174.318 0.766 RESID 78 (I): CA 59.900 59.900 59.464 0.436 RESID 78 (I): CB 39.000 39.000 40.462 -1.462 RESID 78 (I): H 8.910 8.910 8.724 0.186 RESID 79 (V): N 129.237 129.237 125.999 3.238 RESID 79 (V): C 175.907 175.907 175.669 0.238 RESID 79 (V): CA 63.200 63.200 61.571 1.629 RESID 79 (V): CB 31.700 31.700 32.534 -0.834 RESID 79 (V): H 8.670 8.670 8.540 0.130 RESID 80 (V): N 128.354 128.354 129.238 -0.884 RESID 80 (V): C 172.823 172.823 174.503 -1.680 RESID 80 (V): CA 59.400 59.400 60.976 -1.576 RESID 80 (V): CB 32.600 32.600 34.977 -2.377 RESID 80 (V): H 9.598 9.598 8.955 0.643 RESID 81 (K): N 123.077 123.077 123.528 -0.451 RESID 81 (K): C 178.101 178.101 175.277 2.824 RESID 81 (K): CA 54.400 54.400 53.746 0.654 RESID 81 (K): CB 34.300 34.300 34.290 0.010 RESID 81 (K): H 8.198 8.198 8.843 -0.645 RESID 82 (Q): N 121.436 121.436 124.426 -2.990 RESID 82 (Q): C 177.068 177.068 176.449 0.619 RESID 82 (Q): CA 56.200 56.200 58.223 -2.023 RESID 82 (Q): CB 29.400 29.400 28.527 0.873 RESID 82 (Q): H 7.910 7.910 7.829 0.081 RESID 83 (G): N 110.688 110.688 113.893 -3.205 RESID 83 (G): C 173.348 173.348 174.224 -0.876 RESID 83 (G): CA 45.000 45.000 44.980 0.020 RESID 83 (G): H 8.382 8.382 8.945 -0.563 RESID 84 (F): N 119.493 119.493 121.243 -1.750 RESID 84 (F): C 175.035 175.035 174.126 0.909 RESID 84 (F): CA 57.300 57.300 56.549 0.751 RESID 84 (F): CB 42.200 42.200 39.554 2.646 RESID 84 (F): H 7.910 7.910 7.962 -0.052 RESID 85 (E): N 124.672 124.672 122.213 2.459 RESID 85 (E): CA 59.000 59.000 54.187 4.813 RESID 85 (E): CB 29.700 29.700 29.648 0.052 RESID 85 (E): H 8.142 8.142 8.027 0.115 RESID 87 (P): C 178.284 178.284 178.777 -0.493 RESID 87 (P): CA 64.100 64.100 65.917 -1.817 RESID 87 (P): CB 31.100 31.100 31.588 -0.488 RESID 88 (T): N 106.959 106.959 111.317 -4.358 RESID 88 (T): C 174.182 174.182 176.284 -2.102 RESID 88 (T): CA 62.900 62.900 64.436 -1.536 RESID 88 (T): CB 68.000 68.000 68.664 -0.664 RESID 88 (T): H 7.110 7.110 8.186 -1.076 RESID 89 (F): N 118.766 118.766 119.783 -1.017 RESID 89 (F): C 175.468 175.468 177.711 -2.243 RESID 89 (F): CA 59.800 59.800 60.826 -1.026 RESID 89 (F): CB 40.700 40.700 38.891 1.809 RESID 89 (F): H 7.198 7.198 7.676 -0.478 RESID 90 (T): N 107.050 107.050 114.846 -7.796 RESID 90 (T): C 177.260 177.260 177.154 0.106 RESID 90 (T): CA 64.600 64.600 64.697 -0.097 RESID 90 (T): CB 67.900 67.900 67.486 0.414 RESID 90 (T): H 7.446 7.446 8.146 -0.700 RESID 91 (G): N 106.738 106.738 110.098 -3.360 RESID 91 (G): C 174.422 174.422 175.297 -0.875 RESID 91 (G): CA 46.000 46.000 46.829 -0.829 RESID 91 (G): H 7.646 7.646 8.517 -0.871 RESID 92 (W): N 117.500 117.500 120.439 -2.939 RESID 92 (W): C 174.209 174.209 176.367 -2.158 RESID 92 (W): CA 56.900 56.900 58.066 -1.166 RESID 92 (W): CB 29.400 29.400 29.384 0.016 RESID 92 (W): H 6.790 6.790 7.338 -0.548 RESID 93 (F): N 119.092 119.092 119.220 -0.128 RESID 93 (F): C 175.953 175.953 176.546 -0.593 RESID 93 (F): CA 56.700 56.700 58.133 -1.433 RESID 93 (F): CB 40.300 40.300 39.043 1.257 RESID 93 (F): H 7.750 7.750 8.046 -0.296 RESID 94 (M): N 121.554 121.554 127.523 -5.969 RESID 94 (M): C 175.738 175.738 176.368 -0.630 RESID 94 (M): CA 57.600 57.600 58.250 -0.650 RESID 94 (M): CB 32.000 32.000 32.971 -0.971 RESID 94 (M): H 8.654 8.654 8.825 -0.171 RESID 95 (A): N 119.777 119.777 120.720 -0.943 RESID 95 (A): C 175.441 175.441 176.878 -1.437 RESID 95 (A): CA 51.300 51.300 50.944 0.356 RESID 95 (A): CB 20.700 20.700 18.498 2.202 RESID 95 (A): H 7.750 7.750 8.114 -0.364 RESID 96 (W): N 120.813 120.813 122.416 -1.603 RESID 96 (W): C 175.488 175.488 174.272 1.216 RESID 96 (W): CA 57.700 57.700 57.672 0.028 RESID 96 (W): CB 30.400 30.400 30.917 -0.517 RESID 96 (W): H 8.254 8.254 8.016 0.238 RESID 97 (D): N 117.140 117.140 125.281 -8.141 RESID 97 (D): CA 53.700 53.700 50.530 3.170 RESID 97 (D): CB 39.600 39.600 42.281 -2.681 RESID 97 (D): H 8.958 8.958 7.289 1.669 RESID 98 (P): C 174.071 174.071 177.349 -3.278 RESID 98 (P): CA 63.100 63.100 63.865 -0.765 RESID 98 (P): CB 32.400 32.400 32.222 0.178 RESID 99 (L): N 118.888 118.888 114.944 3.944 RESID 99 (L): C 177.519 177.519 176.952 0.567 RESID 99 (L): CA 54.400 54.400 55.283 -0.883 RESID 99 (L): CB 40.500 40.500 42.059 -1.559 RESID 99 (L): H 8.182 8.182 7.886 0.296 RESID 100 (C): N 118.788 118.788 115.021 3.767 RESID 100 (C): C 174.685 174.685 175.345 -0.660 RESID 100 (C): CA 60.800 60.800 59.159 1.641 RESID 100 (C): CB 27.400 27.400 27.309 0.091 RESID 100 (C): H 6.862 6.862 7.501 -0.639 RESID 101 (W): N 117.558 117.558 121.472 -3.914 RESID 101 (W): C 176.478 176.478 175.642 0.836 RESID 101 (W): CA 54.400 54.400 56.765 -2.365 RESID 101 (W): CB 28.200 28.200 28.907 -0.707 RESID 101 (W): H 7.662 7.662 8.487 -0.825 RESID 102 (S): N 115.626 115.626 116.409 -0.783 RESID 102 (S): C 174.303 174.303 174.191 0.112 RESID 102 (S): CA 58.900 58.900 57.011 1.889 RESID 102 (S): CB 63.700 63.700 65.342 -1.642 RESID 102 (S): H 7.734 7.734 7.170 0.564 RESID 103 (D): N 121.936 121.936 119.351 2.585 RESID 103 (D): CA 54.400 54.400 56.236 -1.836 RESID 103 (D): CB 40.600 40.600 40.258 0.342 RESID 103 (D): H 8.254 8.254 8.523 -0.269 RESID 104 (R): N 120.567 120.567 118.149 2.418 RESID 104 (R): C 176.177 176.177 177.699 -1.522 RESID 104 (R): CA 56.000 56.000 58.763 -2.763 RESID 104 (R): CB 30.300 30.300 28.588 1.712 RESID 104 (R): H 7.910 7.910 7.984 -0.074 RESID 105 (K): N 121.805 121.805 120.314 1.491 RESID 105 (K): C 176.141 176.141 177.911 -1.770 RESID 105 (K): CA 56.100 56.100 58.648 -2.548 RESID 105 (K): CB 32.800 32.800 32.080 0.720 RESID 105 (K): H 8.094 8.094 8.240 -0.146 RESID 106 (S): N 116.792 116.792 112.609 4.183 RESID 106 (S): C 172.841 172.841 175.267 -2.426 RESID 106 (S): CA 57.900 57.900 59.478 -1.578 RESID 106 (S): CB 63.800 63.800 63.429 0.371 RESID 106 (S): H 8.030 8.030 7.276 0.754 N HA C CA CB H RESID 3 (L): 2.190 ----- -0.780 -1.763 -1.060 0.165 RESID 4 (F): -1.794 ----- 0.849 0.872 2.418 0.491 RESID 5 (E): 2.399 ----- 0.277 2.648 -4.123 0.523 RESID 6 (C): 1.837 ----- 1.677 -1.605 -1.878 -0.433 RESID 7 (S): -2.179 ----- 0.149 1.211 0.491 -0.533 RESID 8 (N): 2.608 ----- 3.012 2.919 -0.348 -0.771 RESID 9 (K): 2.239 ----- 0.872 2.091 -0.799 0.054 RESID 10 (T): -5.348 ----- 0.366 0.452 1.343 -0.024 RESID 11 (G): -0.324 ----- -0.730 0.029 ----- 0.390 RESID 12 (R): 0.264 ----- -2.074 -1.395 3.035 -0.459 RESID 13 (F): 3.134 ----- -0.736 2.451 0.836 0.439 RESID 14 (L): 7.784 ----- -1.498 -0.192 2.359 0.737 RESID 15 (A): -3.679 ----- 0.327 -1.097 -1.818 0.093 RESID 16 (T): 2.999 ----- -1.309 -1.223 1.670 0.345 RESID 17 (E): 3.363 ----- -0.179 2.007 0.034 0.617 RESID 18 (I): 9.207 ----- 0.312 -1.448 -1.179 1.024 RESID 19 (V): 11.243 ----- 0.379 0.580 0.524 0.320 RESID 20 (D): 2.049 ----- -0.596 -0.246 -2.800 0.743 RESID 21 (F): -12.029 ----- -1.260 -1.496 1.772 -2.061 RESID 22 (T): -5.363 ----- -0.014 -1.428 ----- 1.008 RESID 23 (Q): -0.675 ----- -1.263 -1.307 -1.571 0.443 RESID 24 (D): -4.601 ----- -2.150 -0.830 0.061 -1.056 RESID 25 (D): -1.885 ----- 1.062 -0.107 -0.478 -0.334 RESID 26 (L): 0.278 ----- 1.189 1.821 -0.469 0.933 RESID 27 (D): 3.265 ----- 0.180 0.316 1.061 0.379 RESID 28 (E): 3.017 ----- 0.132 -2.982 3.344 -0.686 RESID 29 (N): 3.905 ----- 0.039 4.532 -0.812 -0.323 RESID 30 (D): 6.318 ----- 1.907 -1.020 -3.889 0.172 RESID 31 (V): 2.736 ----- 1.054 0.699 -0.669 -0.438 RESID 32 (Y): 1.785 ----- -1.622 0.056 ----- -0.284 RESID 33 (L): 1.728 ----- -0.606 -0.119 2.510 0.470 RESID 34 (L): 2.023 ----- -1.788 -0.882 2.478 1.424 RESID 35 (D): 0.198 ----- 1.368 -0.609 0.956 0.847 RESID 36 (T): 0.784 ----- -0.578 -2.339 -1.143 0.401 RESID 37 (W): -5.454 ----- 0.177 0.226 -0.560 -0.005 RESID 38 (D): 1.777 ----- -0.598 -0.793 -0.107 0.170 RESID 39 (Q): -5.501 ----- -0.893 -1.120 -2.829 -0.282 RESID 40 (I): -3.252 ----- -0.656 -0.886 0.200 0.118 RESID 41 (F): -2.439 ----- -0.879 -2.983 1.864 1.145 RESID 42 (F): 7.663 ----- -1.592 -0.607 0.974 0.217 RESID 43 (W): 1.942 ----- -1.460 3.608 8.409 0.752 RESID 44 (I): -8.255 ----- 0.071 -2.264 2.159 -1.209 RESID 45 (G): 0.069 ----- 1.213 2.025 ----- -0.887 RESID 46 (K): 0.757 ----- -0.750 -0.264 -0.561 -0.075 RESID 47 (G): 0.963 ----- 1.058 -0.403 ----- 0.835 RESID 48 (A): 0.895 ----- -0.050 1.027 -0.942 -0.271 RESID 49 (N): 2.791 ----- -0.953 1.569 1.284 -0.044 RESID 50 (E): -12.482 ----- -0.360 0.554 -0.520 -1.187 RESID 51 (S): -1.944 ----- 1.433 -0.853 -2.192 -0.281 RESID 52 (E): 0.192 ----- 1.674 -0.550 -0.323 -0.403 RESID 53 (K): 0.624 ----- -0.285 1.535 -0.605 0.241 RESID 54 (E): -2.759 ----- -0.267 -0.403 -0.485 -0.506 RESID 55 (A): -1.498 ----- ----- 1.116 -0.278 -0.514 RESID 56 (A): ----- ----- -1.039 0.851 0.857 ----- RESID 57 (A): -2.875 ----- 0.528 -0.097 -0.664 -0.379 RESID 58 (E): 1.492 ----- 0.205 -0.081 -0.353 -0.914 RESID 59 (T): 2.749 ----- -0.330 -0.205 -0.545 0.834 RESID 60 (A): -1.642 ----- -0.618 0.139 0.569 0.079 RESID 61 (Q): -1.339 ----- 0.055 0.505 -0.373 -0.255 RESID 62 (E): -1.267 ----- -4.509 -5.123 0.545 -0.096 RESID 63 (Y): -2.841 ----- 0.082 0.394 1.067 -0.138 RESID 64 (L): 1.056 ----- 0.577 0.415 -2.834 -0.406 RESID 65 (R): 1.275 ----- -0.736 0.737 -0.260 0.077 RESID 66 (S): -1.327 ----- -0.788 -0.231 -0.393 -0.357 RESID 67 (H): -0.697 ----- ----- -0.051 -1.039 -0.370 RESID 68 (P): ----- ----- 1.068 -5.649 -1.733 ----- RESID 69 (G): 11.412 ----- 1.844 0.726 ----- 0.640 RESID 70 (S): -0.024 ----- -1.319 -0.612 2.208 0.194 RESID 71 (R): 7.327 ----- 0.290 -1.938 0.069 -0.061 RESID 72 (D): -1.382 ----- 0.834 -0.501 -0.743 -0.402 RESID 73 (L): -1.512 ----- 0.223 0.319 -0.059 -0.397 RESID 74 (D): 2.127 ----- -0.198 1.010 0.129 0.234 RESID 75 (T): -1.411 ----- ----- -1.170 0.598 0.475 RESID 76 (P): ----- ----- -0.878 0.380 0.608 ----- RESID 77 (I): -1.726 ----- 0.503 -1.334 -0.301 -0.308 RESID 78 (I): 1.517 ----- 0.766 0.436 -1.462 0.186 RESID 79 (V): 3.238 ----- 0.238 1.629 -0.834 0.130 RESID 80 (V): -0.884 ----- -1.680 -1.576 -2.377 0.643 RESID 81 (K): -0.451 ----- 2.824 0.654 0.010 -0.645 RESID 82 (Q): -2.990 ----- 0.619 -2.023 0.873 0.081 RESID 83 (G): -3.205 ----- -0.876 0.020 ----- -0.563 RESID 84 (F): -1.750 ----- 0.909 0.751 2.646 -0.052 RESID 85 (E): 2.459 ----- ----- 4.813 0.052 0.115 RESID 87 (P): ----- ----- -0.493 -1.817 -0.488 ----- RESID 88 (T): -4.358 ----- -2.102 -1.536 -0.664 -1.076 RESID 89 (F): -1.017 ----- -2.243 -1.026 1.809 -0.478 RESID 90 (T): -7.796 ----- 0.106 -0.097 0.414 -0.700 RESID 91 (G): -3.360 ----- -0.875 -0.829 ----- -0.871 RESID 92 (W): -2.939 ----- -2.158 -1.166 0.016 -0.548 RESID 93 (F): -0.128 ----- -0.593 -1.433 1.257 -0.296 RESID 94 (M): -5.969 ----- -0.630 -0.650 -0.971 -0.171 RESID 95 (A): -0.943 ----- -1.437 0.356 2.202 -0.364 RESID 96 (W): -1.603 ----- 1.216 0.028 -0.517 0.238 RESID 97 (D): -8.141 ----- ----- 3.170 -2.681 1.669 RESID 98 (P): ----- ----- -3.278 -0.765 0.178 ----- RESID 99 (L): 3.944 ----- 0.567 -0.883 -1.559 0.296 RESID 100 (C): 3.767 ----- -0.660 1.641 0.091 -0.639 RESID 101 (W): -3.914 ----- 0.836 -2.365 -0.707 -0.825 RESID 102 (S): -0.783 ----- 0.112 1.889 -1.642 0.564 RESID 103 (D): 2.585 ----- ----- -1.836 0.342 -0.269 RESID 104 (R): 2.418 ----- -1.522 -2.763 1.712 -0.074 RESID 105 (K): 1.491 ----- -1.770 -2.548 0.720 -0.146 RESID 106 (S): 4.183 ----- -2.426 -1.578 0.371 0.754 DATA CS_STAT_INFO N RMS: 4.077 ppm Count: 99 Average Difference: 0.062 +/- 4.097 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.287 ppm Count: 98 Average Difference: 0.276 +/- 1.264 ppm DATA CS_STAT_INFO CA RMS: 1.682 ppm Count: 104 Average Difference: 0.198 +/- 1.678 ppm DATA CS_STAT_INFO CB RMS: 1.692 ppm Count: 96 Average Difference: -0.027 +/- 1.701 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 99 Average Difference: 0.026 +/- 0.613 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (R): N 117.187 117.187 121.931 -4.744 RESID 2 (R): C 172.315 172.315 174.402 -2.087 RESID 2 (R): CA 55.100 55.100 55.401 -0.301 RESID 2 (R): CB 29.000 29.000 30.364 -1.364 RESID 2 (R): H 7.766 7.766 8.551 -0.785 RESID 3 (L): N 125.426 125.426 121.325 4.101 RESID 3 (L): C 173.996 173.996 174.695 -0.699 RESID 3 (L): CA 52.600 52.600 53.451 -0.851 RESID 3 (L): CB 45.100 45.100 46.489 -1.389 RESID 3 (L): H 8.246 8.246 8.005 0.241 RESID 4 (F): N 122.682 122.682 121.442 1.240 RESID 4 (F): C 175.512 175.512 174.358 1.154 RESID 4 (F): CA 55.700 55.700 56.649 -0.949 RESID 4 (F): CB 41.800 41.800 40.664 1.136 RESID 4 (F): H 9.390 9.390 8.647 0.743 RESID 5 (E): N 125.826 125.826 124.585 1.241 RESID 5 (E): C 175.679 175.679 175.496 0.183 RESID 5 (E): CA 56.400 56.400 53.733 2.667 RESID 5 (E): CB 29.400 29.400 33.218 -3.818 RESID 5 (E): H 9.190 9.190 8.434 0.756 RESID 6 (C): N 121.540 121.540 120.920 0.620 RESID 6 (C): C 175.738 175.738 174.397 1.341 RESID 6 (C): CA 56.100 56.100 56.341 -0.241 RESID 6 (C): CB 28.200 28.200 29.323 -1.123 RESID 6 (C): H 8.158 8.158 8.620 -0.462 RESID 7 (S): N 116.299 116.299 116.874 -0.575 RESID 7 (S): C 173.277 173.277 172.690 0.587 RESID 7 (S): CA 58.300 58.300 56.465 1.835 RESID 7 (S): CB 64.300 64.300 65.029 -0.729 RESID 7 (S): H 7.734 7.734 8.173 -0.439 RESID 8 (N): N 127.642 127.642 119.235 8.407 RESID 8 (N): C 177.812 177.812 173.514 4.298 RESID 8 (N): CA 55.900 55.900 53.128 2.772 RESID 8 (N): CB 39.200 39.200 40.917 -1.718 RESID 8 (N): H 8.006 8.006 8.662 -0.656 RESID 9 (K): N 122.472 122.472 120.788 1.684 RESID 9 (K): C 177.932 177.932 176.747 1.185 RESID 9 (K): CA 59.300 59.300 56.280 3.020 RESID 9 (K): CB 32.400 32.400 33.782 -1.383 RESID 9 (K): H 8.350 8.350 8.304 0.046 RESID 10 (T): N 109.478 109.478 114.142 -4.664 RESID 10 (T): C 175.241 175.241 174.925 0.316 RESID 10 (T): CA 62.400 62.400 60.778 1.622 RESID 10 (T): CB 69.700 69.700 67.821 1.879 RESID 10 (T): H 8.486 8.486 8.528 -0.042 RESID 11 (G): N 110.146 110.146 109.595 0.551 RESID 11 (G): C 172.717 172.717 174.046 -1.329 RESID 11 (G): CA 44.700 44.700 44.336 0.364 RESID 11 (G): H 8.014 8.014 7.146 0.868 RESID 12 (R): N 117.911 117.911 118.025 -0.114 RESID 12 (R): C 173.660 173.660 174.979 -1.319 RESID 12 (R): CA 53.800 53.800 55.680 -1.880 RESID 12 (R): CB 32.400 32.400 29.453 2.947 RESID 12 (R): H 7.342 7.342 7.969 -0.627 RESID 13 (F): N 122.082 122.082 119.486 2.596 RESID 13 (F): C 174.525 174.525 174.943 -0.418 RESID 13 (F): CA 58.700 58.700 55.237 3.463 RESID 13 (F): CB 38.900 38.900 38.361 0.539 RESID 13 (F): H 8.462 8.462 7.746 0.716 RESID 14 (L): N 129.559 129.559 123.822 5.737 RESID 14 (L): C 174.071 174.071 175.706 -1.635 RESID 14 (L): CA 54.100 54.100 54.785 -0.685 RESID 14 (L): CB 45.500 45.500 42.247 3.253 RESID 14 (L): H 8.054 8.054 7.609 0.445 RESID 15 (A): N 126.873 126.873 131.973 -5.100 RESID 15 (A): C 176.826 176.826 176.198 0.628 RESID 15 (A): CA 49.900 49.900 51.076 -1.176 RESID 15 (A): CB 20.300 20.300 21.783 -1.483 RESID 15 (A): H 8.190 8.190 8.175 0.015 RESID 16 (T): N 120.557 120.557 119.668 0.889 RESID 16 (T): C 173.449 173.449 174.605 -1.156 RESID 16 (T): CA 61.500 61.500 62.520 -1.020 RESID 16 (T): CB 70.500 70.500 68.870 1.630 RESID 16 (T): H 9.014 9.014 8.651 0.363 RESID 17 (E): N 129.862 129.862 126.663 3.199 RESID 17 (E): C 175.703 175.703 176.106 -0.403 RESID 17 (E): CA 56.900 56.900 55.768 1.132 RESID 17 (E): CB 29.200 29.200 30.454 -1.254 RESID 17 (E): H 9.118 9.118 8.444 0.674 RESID 18 (I): N 128.992 128.992 118.563 10.429 RESID 18 (I): C 175.994 175.994 176.112 -0.118 RESID 18 (I): CA 59.600 59.600 60.731 -1.131 RESID 18 (I): CB 37.300 37.300 39.248 -1.948 RESID 18 (I): H 8.686 8.686 8.129 0.557 RESID 19 (V): N 127.812 127.812 117.485 10.327 RESID 19 (V): C 175.611 175.611 175.408 0.203 RESID 19 (V): CA 62.700 62.700 62.959 -0.259 RESID 19 (V): CB 32.000 32.000 31.236 0.764 RESID 19 (V): H 8.422 8.422 8.368 0.054 RESID 20 (D): N 123.008 123.008 120.098 2.910 RESID 20 (D): C 175.669 175.669 175.199 0.470 RESID 20 (D): CA 54.900 54.900 54.443 0.457 RESID 20 (D): CB 38.500 38.500 41.507 -3.007 RESID 20 (D): H 8.894 8.894 8.072 0.822 RESID 21 (F): N 112.724 112.724 120.575 -7.851 RESID 21 (F): C 174.706 174.706 175.738 -1.032 RESID 21 (F): CA 56.200 56.200 56.700 -0.500 RESID 21 (F): CB 41.000 41.000 40.506 0.494 RESID 21 (F): H 6.261 6.261 8.043 -1.782 RESID 22 (T): N 112.022 112.022 112.369 -0.347 RESID 22 (T): C 175.111 175.111 173.987 1.124 RESID 22 (T): CA 60.100 60.100 61.731 -1.631 RESID 22 (T): H 9.422 9.422 8.073 1.349 RESID 23 (Q): N 122.305 122.305 121.068 1.237 RESID 23 (Q): C 176.564 176.564 176.927 -0.363 RESID 23 (Q): CA 58.600 58.600 58.257 0.343 RESID 23 (Q): CB 26.900 26.900 28.588 -1.688 RESID 23 (Q): H 9.470 9.470 8.766 0.704 RESID 24 (D): N 114.251 114.251 119.244 -4.993 RESID 24 (D): C 174.839 174.839 176.903 -2.064 RESID 24 (D): CA 55.700 55.700 56.407 -0.707 RESID 24 (D): CB 40.500 40.500 40.190 0.310 RESID 24 (D): H 7.534 7.534 8.512 -0.978 RESID 25 (D): N 116.046 116.046 118.157 -2.111 RESID 25 (D): C 176.087 176.087 176.859 -0.772 RESID 25 (D): CA 54.500 54.500 55.248 -0.748 RESID 25 (D): CB 40.600 40.600 40.581 0.018 RESID 25 (D): H 7.454 7.454 8.230 -0.776 RESID 26 (L): N 121.535 121.535 121.722 -0.187 RESID 26 (L): C 176.343 176.343 176.674 -0.331 RESID 26 (L): CA 55.000 55.000 54.038 0.962 RESID 26 (L): CB 41.300 41.300 40.668 0.632 RESID 26 (L): H 8.014 8.014 7.316 0.698 RESID 27 (D): N 127.804 127.804 125.103 2.701 RESID 27 (D): C 176.947 176.947 176.759 0.188 RESID 27 (D): CA 54.000 54.000 54.310 -0.310 RESID 27 (D): CB 43.400 43.400 42.595 0.805 RESID 27 (D): H 8.326 8.326 8.144 0.182 RESID 28 (E): N 123.641 123.641 124.208 -0.567 RESID 28 (E): C 176.141 176.141 176.465 -0.324 RESID 28 (E): CA 54.500 54.500 57.875 -3.375 RESID 28 (E): CB 32.700 32.700 29.361 3.339 RESID 28 (E): H 8.278 8.278 8.970 -0.692 RESID 29 (N): N 120.901 120.901 116.626 4.275 RESID 29 (N): C 174.383 174.383 174.436 -0.053 RESID 29 (N): CA 57.300 57.300 52.539 4.761 RESID 29 (N): CB 38.300 38.300 38.901 -0.601 RESID 29 (N): H 8.022 8.022 8.305 -0.283 RESID 30 (D): N 125.016 125.016 118.793 6.223 RESID 30 (D): C 175.679 175.679 174.087 1.592 RESID 30 (D): CA 52.300 52.300 53.040 -0.740 RESID 30 (D): CB 41.000 41.000 44.148 -3.148 RESID 30 (D): H 8.142 8.142 7.695 0.447 RESID 31 (V): N 121.540 121.540 120.895 0.645 RESID 31 (V): C 175.675 175.675 174.715 0.960 RESID 31 (V): CA 62.000 62.000 61.535 0.465 RESID 31 (V): CB 32.800 32.800 33.308 -0.508 RESID 31 (V): H 8.158 8.158 8.576 -0.418 RESID 32 (Y): N 126.116 126.116 126.866 -0.750 RESID 32 (Y): C 173.449 173.449 175.510 -2.061 RESID 32 (Y): CA 56.000 56.000 56.387 -0.387 RESID 32 (Y): H 8.294 8.294 8.521 -0.227 RESID 33 (L): N 121.235 121.235 120.893 0.342 RESID 33 (L): C 174.948 174.948 175.144 -0.196 RESID 33 (L): CA 53.300 53.300 53.834 -0.534 RESID 33 (L): CB 45.700 45.700 44.212 1.488 RESID 33 (L): H 9.142 9.142 9.211 -0.069 RESID 34 (L): N 127.452 127.452 124.755 2.697 RESID 34 (L): C 174.084 174.084 174.847 -0.763 RESID 34 (L): CA 53.200 53.200 54.259 -1.059 RESID 34 (L): CB 44.700 44.700 43.086 1.614 RESID 34 (L): H 9.686 9.686 8.278 1.408 RESID 35 (D): N 126.977 126.977 127.042 -0.065 RESID 35 (D): C 177.009 177.009 175.298 1.711 RESID 35 (D): CA 52.600 52.600 52.307 0.293 RESID 35 (D): CB 41.400 41.400 41.914 -0.514 RESID 35 (D): H 9.446 9.446 8.035 1.411 RESID 36 (T): N 118.735 118.735 118.370 0.365 RESID 36 (T): C 175.252 175.252 175.223 0.029 RESID 36 (T): CA 60.500 60.500 61.659 -1.159 RESID 36 (T): CB 68.000 68.000 69.356 -1.356 RESID 36 (T): H 8.310 8.310 7.724 0.586 RESID 37 (W): N 122.289 122.289 125.968 -3.679 RESID 37 (W): C 177.189 177.189 176.316 0.873 RESID 37 (W): CA 61.500 61.500 60.708 0.792 RESID 37 (W): CB 28.800 28.800 29.313 -0.513 RESID 37 (W): H 9.022 9.022 8.668 0.354 RESID 38 (D): N 117.370 117.370 114.651 2.719 RESID 38 (D): C 175.290 175.290 175.919 -0.629 RESID 38 (D): CA 55.400 55.400 55.357 0.043 RESID 38 (D): CB 41.100 41.100 40.761 0.339 RESID 38 (D): H 8.518 8.518 8.150 0.368 RESID 39 (Q): N 111.522 111.522 118.829 -7.307 RESID 39 (Q): C 173.099 173.099 173.800 -0.701 RESID 39 (Q): CA 54.500 54.500 54.872 -0.372 RESID 39 (Q): CB 28.900 28.900 31.515 -2.615 RESID 39 (Q): H 7.118 7.118 7.077 0.041 RESID 40 (I): N 121.103 121.103 122.940 -1.837 RESID 40 (I): C 174.406 174.406 174.115 0.291 RESID 40 (I): CA 58.900 58.900 59.688 -0.788 RESID 40 (I): CB 38.900 38.900 37.721 1.179 RESID 40 (I): H 8.422 8.422 7.840 0.582 RESID 41 (F): N 123.856 123.856 125.373 -1.517 RESID 41 (F): C 174.537 174.537 174.631 -0.094 RESID 41 (F): CA 55.900 55.900 56.635 -0.735 RESID 41 (F): CB 42.200 42.200 41.182 1.018 RESID 41 (F): H 9.222 9.222 7.585 1.637 RESID 42 (F): N 127.400 127.400 117.463 9.937 RESID 42 (F): C 173.021 173.021 174.378 -1.357 RESID 42 (F): CA 56.300 56.300 56.387 -0.087 RESID 42 (F): CB 42.300 42.300 40.734 1.566 RESID 42 (F): H 9.358 9.358 8.818 0.540 RESID 43 (W): N 129.616 129.616 126.085 3.531 RESID 43 (W): C 174.538 174.538 174.654 -0.116 RESID 43 (W): CA 61.600 61.600 56.196 5.404 RESID 43 (W): CB 38.200 38.200 30.381 7.819 RESID 43 (W): H 9.646 9.646 8.947 0.699 RESID 44 (I): N 121.402 121.402 128.651 -7.249 RESID 44 (I): C 175.738 175.738 175.091 0.647 RESID 44 (I): CA 57.600 57.600 60.331 -2.731 RESID 44 (I): CB 39.100 39.100 39.811 -0.711 RESID 44 (I): H 7.838 7.838 8.350 -0.512 RESID 45 (G): N 114.403 114.403 113.096 1.307 RESID 45 (G): C 175.519 175.519 173.758 1.761 RESID 45 (G): CA 46.500 46.500 44.307 2.192 RESID 45 (G): H 7.742 7.742 8.286 -0.544 RESID 46 (K): N 123.585 123.585 120.191 3.394 RESID 46 (K): C 177.790 177.790 177.914 -0.124 RESID 46 (K): CA 58.700 58.700 56.394 2.306 RESID 46 (K): CB 32.200 32.200 34.671 -2.471 RESID 46 (K): H 8.942 8.942 8.102 0.840 RESID 47 (G): N 107.819 107.819 108.380 -0.561 RESID 47 (G): C 174.298 174.298 173.083 1.215 RESID 47 (G): CA 44.300 44.300 44.681 -0.382 RESID 47 (G): H 8.670 8.670 7.764 0.906 RESID 48 (A): N 123.965 123.965 122.163 1.802 RESID 48 (A): C 177.189 177.189 176.868 0.321 RESID 48 (A): CA 52.100 52.100 50.755 1.345 RESID 48 (A): CB 19.000 19.000 20.957 -1.958 RESID 48 (A): H 7.230 7.230 7.025 0.205 RESID 49 (N): N 119.667 119.667 118.791 0.876 RESID 49 (N): C 175.797 175.797 176.556 -0.759 RESID 49 (N): CA 54.200 54.200 54.312 -0.112 RESID 49 (N): CB 41.100 41.100 39.390 1.710 RESID 49 (N): H 8.526 8.526 8.648 -0.122 RESID 50 (E): N 112.272 112.272 124.149 -11.877 RESID 50 (E): C 178.128 178.128 178.009 0.119 RESID 50 (E): CA 59.600 59.600 58.695 0.905 RESID 50 (E): CB 29.300 29.300 30.016 -0.716 RESID 50 (E): H 7.814 7.814 9.043 -1.229 RESID 51 (S): N 113.952 113.952 115.948 -1.996 RESID 51 (S): C 177.874 177.874 176.411 1.463 RESID 51 (S): CA 61.100 61.100 61.275 -0.175 RESID 51 (S): CB 60.900 60.900 63.055 -2.155 RESID 51 (S): H 8.342 8.342 7.955 0.387 RESID 52 (E): N 119.930 119.930 121.432 -1.502 RESID 52 (E): C 178.827 178.827 177.490 1.337 RESID 52 (E): CA 57.900 57.900 58.423 -0.523 RESID 52 (E): CB 29.300 29.300 29.856 -0.556 RESID 52 (E): H 7.806 7.806 8.371 -0.565 RESID 53 (K): N 118.112 118.112 117.071 1.041 RESID 53 (K): C 178.802 178.802 177.943 0.859 RESID 53 (K): CA 60.000 60.000 57.871 2.129 RESID 53 (K): CB 32.200 32.200 32.232 -0.032 RESID 53 (K): H 7.670 7.670 7.772 -0.102 RESID 54 (E): N 117.700 117.700 118.990 -1.290 RESID 54 (E): C 177.733 177.733 176.876 0.857 RESID 54 (E): CA 58.200 58.200 58.041 0.159 RESID 54 (E): CB 29.300 29.300 30.775 -1.475 RESID 54 (E): H 7.934 7.934 7.843 0.091 RESID 55 (A): N 120.395 120.395 121.493 -1.098 RESID 55 (A): CA 52.200 52.200 51.021 1.179 RESID 55 (A): CB 17.200 17.200 18.113 -0.913 RESID 55 (A): H 7.238 7.238 7.564 -0.326 RESID 56 (A): C 177.526 177.526 178.300 -0.774 RESID 56 (A): CA 55.600 55.600 54.291 1.308 RESID 56 (A): CB 19.600 19.600 18.583 1.017 RESID 57 (A): N 117.753 117.753 118.438 -0.685 RESID 57 (A): C 180.072 180.072 178.512 1.560 RESID 57 (A): CA 55.200 55.200 53.300 1.900 RESID 57 (A): CB 17.400 17.400 18.503 -1.103 RESID 57 (A): H 7.990 7.990 8.378 -0.388 RESID 58 (E): N 118.444 118.444 118.359 0.085 RESID 58 (E): C 179.225 179.225 178.106 1.119 RESID 58 (E): CA 59.600 59.600 58.055 1.545 RESID 58 (E): CB 28.900 28.900 30.715 -1.815 RESID 58 (E): H 7.582 7.582 8.002 -0.420 RESID 59 (T): N 119.842 119.842 116.027 3.815 RESID 59 (T): C 175.781 175.781 175.816 -0.035 RESID 59 (T): CA 66.200 66.200 65.046 1.154 RESID 59 (T): CB 67.600 67.600 67.939 -0.339 RESID 59 (T): H 8.422 8.422 7.948 0.474 RESID 60 (A): N 122.454 122.454 124.701 -2.247 RESID 60 (A): C 178.583 178.583 178.918 -0.335 RESID 60 (A): CA 55.200 55.200 54.962 0.238 RESID 60 (A): CB 18.100 18.100 17.851 0.249 RESID 60 (A): H 7.966 7.966 7.548 0.418 RESID 61 (Q): N 115.462 115.462 117.048 -1.586 RESID 61 (Q): C 178.101 178.101 177.880 0.221 RESID 61 (Q): CA 58.900 58.900 57.753 1.147 RESID 61 (Q): CB 28.100 28.100 28.423 -0.323 RESID 61 (Q): H 7.598 7.598 7.725 -0.127 RESID 62 (E): N 120.883 120.883 122.095 -1.212 RESID 62 (E): C 174.071 174.071 178.261 -4.190 RESID 62 (E): CA 54.100 54.100 59.437 -5.337 RESID 62 (E): CB 30.300 30.300 29.475 0.825 RESID 62 (E): H 7.910 7.910 7.696 0.214 RESID 63 (Y): N 118.888 118.888 119.667 -0.779 RESID 63 (Y): C 177.874 177.874 178.279 -0.405 RESID 63 (Y): CA 61.100 61.100 60.658 0.442 RESID 63 (Y): CB 39.500 39.500 38.377 1.123 RESID 63 (Y): H 8.182 8.182 7.550 0.632 RESID 64 (L): N 119.930 119.930 119.675 0.255 RESID 64 (L): C 178.536 178.536 179.060 -0.524 RESID 64 (L): CA 57.900 57.900 57.513 0.387 RESID 64 (L): CB 38.900 38.900 41.870 -2.970 RESID 64 (L): H 7.806 7.806 7.758 0.048 RESID 65 (R): N 117.322 117.322 117.431 -0.109 RESID 65 (R): C 177.436 177.436 177.909 -0.473 RESID 65 (R): CA 58.600 58.600 57.915 0.685 RESID 65 (R): CB 30.400 30.400 30.007 0.393 RESID 65 (R): H 8.054 8.054 7.747 0.307 RESID 66 (S): N 111.783 111.783 113.059 -1.276 RESID 66 (S): C 173.652 173.652 173.768 -0.116 RESID 66 (S): CA 58.900 58.900 58.501 0.399 RESID 66 (S): CB 63.800 63.800 63.687 0.113 RESID 66 (S): H 7.550 7.550 7.595 -0.045 RESID 67 (H): N 124.135 124.135 123.366 0.769 RESID 67 (H): CA 55.700 55.700 54.490 1.210 RESID 67 (H): CB 29.200 29.200 30.827 -1.627 RESID 67 (H): H 7.134 7.134 7.353 -0.219 RESID 68 (P): C 178.101 178.101 175.998 2.103 RESID 68 (P): CA 58.900 58.900 62.706 -3.806 RESID 68 (P): CB 29.900 29.900 31.529 -1.629 RESID 69 (G): N 115.697 115.697 106.483 9.214 RESID 69 (G): C 176.641 176.641 174.824 1.817 RESID 69 (G): CA 45.000 45.000 44.101 0.899 RESID 69 (G): H 7.926 7.926 6.783 1.143 RESID 70 (S): N 115.440 115.440 115.249 0.191 RESID 70 (S): C 173.277 173.277 174.271 -0.994 RESID 70 (S): CA 58.300 58.300 58.596 -0.296 RESID 70 (S): CB 64.300 64.300 62.311 1.989 RESID 70 (S): H 8.030 8.030 7.867 0.163 RESID 71 (R): N 127.642 127.642 121.926 5.716 RESID 71 (R): C 175.849 175.849 175.438 0.411 RESID 71 (R): CA 53.900 53.900 54.746 -0.846 RESID 71 (R): CB 30.900 30.900 30.724 0.176 RESID 71 (R): H 8.006 8.006 8.040 -0.034 RESID 72 (D): N 120.975 120.975 119.450 1.525 RESID 72 (D): C 176.087 176.087 176.114 -0.027 RESID 72 (D): CA 54.500 54.500 54.618 -0.118 RESID 72 (D): CB 40.900 40.900 41.470 -0.570 RESID 72 (D): H 8.182 8.182 8.451 -0.269 RESID 73 (L): N 121.535 121.535 126.376 -4.841 RESID 73 (L): C 177.020 177.020 175.958 1.062 RESID 73 (L): CA 55.000 55.000 54.492 0.508 RESID 73 (L): CB 42.000 42.000 40.784 1.216 RESID 73 (L): H 8.014 8.014 8.509 -0.495 RESID 74 (D): N 120.525 120.525 118.716 1.809 RESID 74 (D): C 175.797 175.797 175.405 0.392 RESID 74 (D): CA 54.200 54.200 53.304 0.896 RESID 74 (D): CB 41.000 41.000 42.221 -1.221 RESID 74 (D): H 8.134 8.134 7.656 0.478 RESID 75 (T): N 116.656 116.656 118.111 -1.455 RESID 75 (T): CA 59.700 59.700 60.829 -1.129 RESID 75 (T): CB 69.600 69.600 68.707 0.893 RESID 75 (T): H 7.814 7.814 7.880 -0.066 RESID 76 (P): C 174.538 174.538 175.575 -1.037 RESID 76 (P): CA 63.500 63.500 63.072 0.428 RESID 76 (P): CB 32.600 32.600 32.025 0.575 RESID 77 (I): N 121.402 121.402 123.323 -1.921 RESID 77 (I): C 176.132 176.132 175.843 0.289 RESID 77 (I): CA 59.100 59.100 60.912 -1.812 RESID 77 (I): CB 39.000 39.000 39.392 -0.392 RESID 77 (I): H 7.838 7.838 8.258 -0.420 RESID 78 (I): N 130.292 130.292 127.713 2.579 RESID 78 (I): C 175.084 175.084 174.401 0.683 RESID 78 (I): CA 59.900 59.900 59.818 0.083 RESID 78 (I): CB 39.000 39.000 40.968 -1.968 RESID 78 (I): H 8.910 8.910 8.495 0.415 RESID 79 (V): N 129.237 129.237 125.836 3.401 RESID 79 (V): C 175.907 175.907 175.667 0.240 RESID 79 (V): CA 63.200 63.200 61.510 1.690 RESID 79 (V): CB 31.700 31.700 32.303 -0.603 RESID 79 (V): H 8.670 8.670 8.569 0.101 RESID 80 (V): N 128.354 128.354 127.721 0.633 RESID 80 (V): C 172.823 172.823 174.542 -1.719 RESID 80 (V): CA 59.400 59.400 60.873 -1.473 RESID 80 (V): CB 32.600 32.600 35.743 -3.143 RESID 80 (V): H 9.598 9.598 8.821 0.777 RESID 81 (K): N 123.077 123.077 123.122 -0.045 RESID 81 (K): C 178.101 178.101 174.935 3.166 RESID 81 (K): CA 54.400 54.400 53.878 0.522 RESID 81 (K): CB 34.300 34.300 34.748 -0.448 RESID 81 (K): H 8.198 8.198 8.821 -0.623 RESID 82 (Q): N 121.436 121.436 123.212 -1.776 RESID 82 (Q): C 177.068 177.068 176.092 0.976 RESID 82 (Q): CA 56.200 56.200 56.744 -0.544 RESID 82 (Q): CB 29.400 29.400 27.893 1.507 RESID 82 (Q): H 7.910 7.910 7.812 0.098 RESID 83 (G): N 110.688 110.688 113.861 -3.173 RESID 83 (G): C 173.348 173.348 174.066 -0.718 RESID 83 (G): CA 45.000 45.000 44.670 0.330 RESID 83 (G): H 8.382 8.382 8.504 -0.122 RESID 84 (F): N 119.493 119.493 119.689 -0.196 RESID 84 (F): C 175.035 175.035 174.564 0.471 RESID 84 (F): CA 57.300 57.300 56.720 0.580 RESID 84 (F): CB 42.200 42.200 40.699 1.502 RESID 84 (F): H 7.910 7.910 8.037 -0.127 RESID 85 (E): N 124.672 124.672 122.854 1.818 RESID 85 (E): CA 59.000 59.000 54.471 4.529 RESID 85 (E): CB 29.700 29.700 29.606 0.094 RESID 85 (E): H 8.142 8.142 8.157 -0.015 RESID 87 (P): C 178.284 178.284 178.476 -0.192 RESID 87 (P): CA 64.100 64.100 65.112 -1.012 RESID 87 (P): CB 31.100 31.100 31.731 -0.631 RESID 88 (T): N 106.959 106.959 111.305 -4.346 RESID 88 (T): C 174.182 174.182 175.286 -1.104 RESID 88 (T): CA 62.900 62.900 63.260 -0.360 RESID 88 (T): CB 68.000 68.000 68.470 -0.470 RESID 88 (T): H 7.110 7.110 8.070 -0.960 RESID 89 (F): N 118.766 118.766 119.813 -1.047 RESID 89 (F): C 175.468 175.468 177.153 -1.685 RESID 89 (F): CA 59.800 59.800 60.177 -0.377 RESID 89 (F): CB 40.700 40.700 39.504 1.196 RESID 89 (F): H 7.198 7.198 7.249 -0.051 RESID 90 (T): N 107.050 107.050 113.687 -6.637 RESID 90 (T): C 177.260 177.260 177.104 0.156 RESID 90 (T): CA 64.600 64.600 64.890 -0.290 RESID 90 (T): CB 67.900 67.900 67.911 -0.011 RESID 90 (T): H 7.446 7.446 7.817 -0.371 RESID 91 (G): N 106.738 106.738 109.594 -2.856 RESID 91 (G): C 174.422 174.422 175.001 -0.579 RESID 91 (G): CA 46.000 46.000 45.355 0.645 RESID 91 (G): H 7.646 7.646 7.890 -0.244 RESID 92 (W): N 117.500 117.500 119.045 -1.545 RESID 92 (W): C 174.209 174.209 174.607 -0.398 RESID 92 (W): CA 56.900 56.900 53.706 3.194 RESID 92 (W): CB 29.400 29.400 27.499 1.901 RESID 92 (W): H 6.790 6.790 7.278 -0.488 RESID 93 (F): N 119.092 119.092 117.332 1.760 RESID 93 (F): C 175.953 175.953 176.036 -0.083 RESID 93 (F): CA 56.700 56.700 56.444 0.257 RESID 93 (F): CB 40.300 40.300 41.476 -1.176 RESID 93 (F): H 7.750 7.750 7.595 0.155 RESID 94 (M): N 121.554 121.554 124.146 -2.592 RESID 94 (M): C 175.738 175.738 176.244 -0.506 RESID 94 (M): CA 57.600 57.600 56.954 0.646 RESID 94 (M): CB 32.000 32.000 33.552 -1.552 RESID 94 (M): H 8.654 8.654 9.305 -0.651 RESID 95 (A): N 119.777 119.777 121.812 -2.035 RESID 95 (A): C 175.441 175.441 176.165 -0.724 RESID 95 (A): CA 51.300 51.300 51.709 -0.409 RESID 95 (A): CB 20.700 20.700 19.087 1.613 RESID 95 (A): H 7.750 7.750 8.019 -0.269 RESID 96 (W): N 120.813 120.813 121.190 -0.377 RESID 96 (W): C 175.488 175.488 174.715 0.773 RESID 96 (W): CA 57.700 57.700 56.331 1.369 RESID 96 (W): CB 30.400 30.400 30.300 0.100 RESID 96 (W): H 8.254 8.254 7.921 0.333 RESID 97 (D): N 117.140 117.140 127.819 -10.679 RESID 97 (D): CA 53.700 53.700 50.629 3.071 RESID 97 (D): CB 39.600 39.600 43.618 -4.018 RESID 97 (D): H 8.958 8.958 8.026 0.932 RESID 98 (P): C 174.071 174.071 176.589 -2.518 RESID 98 (P): CA 63.100 63.100 64.743 -1.643 RESID 98 (P): CB 32.400 32.400 31.987 0.413 RESID 99 (L): N 118.888 118.888 117.190 1.698 RESID 99 (L): C 177.519 177.519 177.033 0.486 RESID 99 (L): CA 54.400 54.400 54.349 0.052 RESID 99 (L): CB 40.500 40.500 41.546 -1.046 RESID 99 (L): H 8.182 8.182 7.629 0.553 RESID 100 (C): N 118.788 118.788 117.910 0.878 RESID 100 (C): C 174.685 174.685 173.438 1.247 RESID 100 (C): CA 60.800 60.800 59.138 1.662 RESID 100 (C): CB 27.400 27.400 27.073 0.327 RESID 100 (C): H 6.862 6.862 7.778 -0.916 RESID 101 (W): N 117.558 117.558 121.110 -3.552 RESID 101 (W): C 176.478 176.478 174.768 1.710 RESID 101 (W): CA 54.400 54.400 56.097 -1.697 RESID 101 (W): CB 28.200 28.200 30.738 -2.538 RESID 101 (W): H 7.662 7.662 7.346 0.316 RESID 102 (S): N 115.626 115.626 115.820 -0.194 RESID 102 (S): C 174.303 174.303 173.807 0.496 RESID 102 (S): CA 58.900 58.900 57.362 1.538 RESID 102 (S): CB 63.700 63.700 65.815 -2.115 RESID 102 (S): H 7.734 7.734 8.149 -0.415 RESID 103 (D): N 121.936 121.936 116.889 5.047 RESID 103 (D): CA 54.400 54.400 54.914 -0.514 RESID 103 (D): CB 40.600 40.600 39.689 0.911 RESID 103 (D): H 8.254 8.254 8.761 -0.507 RESID 104 (R): N 120.567 120.567 122.102 -1.535 RESID 104 (R): C 176.177 176.177 176.414 -0.237 RESID 104 (R): CA 56.000 56.000 55.473 0.527 RESID 104 (R): CB 30.300 30.300 30.942 -0.642 RESID 104 (R): H 7.910 7.910 8.432 -0.522 RESID 105 (K): N 121.805 121.805 121.413 0.392 RESID 105 (K): C 176.141 176.141 176.458 -0.317 RESID 105 (K): CA 56.100 56.100 57.931 -1.831 RESID 105 (K): CB 32.800 32.800 31.997 0.803 RESID 105 (K): H 8.094 8.094 8.205 -0.111 RESID 106 (S): N 116.792 116.792 111.168 5.624 RESID 106 (S): C 172.841 172.841 172.063 0.778 RESID 106 (S): CA 57.900 57.900 57.734 0.166 RESID 106 (S): CB 63.800 63.800 62.660 1.140 RESID 106 (S): H 8.030 8.030 8.105 -0.075 N HA C CA CB H RESID 3 (L): 4.101 ----- -0.699 -0.851 -1.389 0.241 RESID 4 (F): 1.240 ----- 1.154 -0.949 1.136 0.743 RESID 5 (E): 1.241 ----- 0.183 2.667 -3.818 0.756 RESID 6 (C): 0.620 ----- 1.341 -0.241 -1.123 -0.462 RESID 7 (S): -0.575 ----- 0.587 1.835 -0.729 -0.439 RESID 8 (N): 8.407 ----- 4.298 2.772 -1.718 -0.656 RESID 9 (K): 1.684 ----- 1.185 3.020 -1.383 0.046 RESID 10 (T): -4.664 ----- 0.316 1.622 1.879 -0.042 RESID 11 (G): 0.551 ----- -1.329 0.364 ----- 0.868 RESID 12 (R): -0.114 ----- -1.319 -1.880 2.947 -0.627 RESID 13 (F): 2.596 ----- -0.418 3.463 0.539 0.716 RESID 14 (L): 5.737 ----- -1.635 -0.685 3.253 0.445 RESID 15 (A): -5.100 ----- 0.628 -1.176 -1.483 0.015 RESID 16 (T): 0.889 ----- -1.156 -1.020 1.630 0.363 RESID 17 (E): 3.199 ----- -0.403 1.132 -1.254 0.674 RESID 18 (I): 10.429 ----- -0.118 -1.131 -1.948 0.557 RESID 19 (V): 10.327 ----- 0.203 -0.259 0.764 0.054 RESID 20 (D): 2.910 ----- 0.470 0.457 -3.007 0.822 RESID 21 (F): -7.851 ----- -1.032 -0.500 0.494 -1.782 RESID 22 (T): -0.347 ----- 1.124 -1.631 ----- 1.349 RESID 23 (Q): 1.237 ----- -0.363 0.343 -1.688 0.704 RESID 24 (D): -4.993 ----- -2.064 -0.707 0.310 -0.978 RESID 25 (D): -2.111 ----- -0.772 -0.748 0.018 -0.776 RESID 26 (L): -0.187 ----- -0.331 0.962 0.632 0.698 RESID 27 (D): 2.701 ----- 0.188 -0.310 0.805 0.182 RESID 28 (E): -0.567 ----- -0.324 -3.375 3.339 -0.692 RESID 29 (N): 4.275 ----- -0.053 4.761 -0.601 -0.283 RESID 30 (D): 6.223 ----- 1.592 -0.740 -3.148 0.447 RESID 31 (V): 0.645 ----- 0.960 0.465 -0.508 -0.418 RESID 32 (Y): -0.750 ----- -2.061 -0.387 ----- -0.227 RESID 33 (L): 0.342 ----- -0.196 -0.534 1.488 -0.069 RESID 34 (L): 2.697 ----- -0.763 -1.059 1.614 1.408 RESID 35 (D): -0.065 ----- 1.711 0.293 -0.514 1.411 RESID 36 (T): 0.365 ----- 0.029 -1.159 -1.356 0.586 RESID 37 (W): -3.679 ----- 0.873 0.792 -0.513 0.354 RESID 38 (D): 2.719 ----- -0.629 0.043 0.339 0.368 RESID 39 (Q): -7.307 ----- -0.701 -0.372 -2.615 0.041 RESID 40 (I): -1.837 ----- 0.291 -0.788 1.179 0.582 RESID 41 (F): -1.517 ----- -0.094 -0.735 1.018 1.637 RESID 42 (F): 9.937 ----- -1.357 -0.087 1.566 0.540 RESID 43 (W): 3.531 ----- -0.116 5.404 7.819 0.699 RESID 44 (I): -7.249 ----- 0.647 -2.731 -0.711 -0.512 RESID 45 (G): 1.307 ----- 1.761 2.192 ----- -0.544 RESID 46 (K): 3.394 ----- -0.124 2.306 -2.471 0.840 RESID 47 (G): -0.561 ----- 1.215 -0.382 ----- 0.906 RESID 48 (A): 1.802 ----- 0.321 1.345 -1.958 0.205 RESID 49 (N): 0.876 ----- -0.759 -0.112 1.710 -0.122 RESID 50 (E): -11.877 ----- 0.119 0.905 -0.716 -1.229 RESID 51 (S): -1.996 ----- 1.463 -0.175 -2.155 0.387 RESID 52 (E): -1.502 ----- 1.337 -0.523 -0.556 -0.565 RESID 53 (K): 1.041 ----- 0.859 2.129 -0.032 -0.102 RESID 54 (E): -1.290 ----- 0.857 0.159 -1.475 0.091 RESID 55 (A): -1.098 ----- ----- 1.179 -0.913 -0.326 RESID 56 (A): ----- ----- -0.774 1.308 1.017 ----- RESID 57 (A): -0.685 ----- 1.560 1.900 -1.103 -0.388 RESID 58 (E): 0.085 ----- 1.119 1.545 -1.815 -0.420 RESID 59 (T): 3.815 ----- -0.035 1.154 -0.339 0.474 RESID 60 (A): -2.247 ----- -0.335 0.238 0.249 0.418 RESID 61 (Q): -1.586 ----- 0.221 1.147 -0.323 -0.127 RESID 62 (E): -1.212 ----- -4.190 -5.337 0.825 0.214 RESID 63 (Y): -0.779 ----- -0.405 0.442 1.123 0.632 RESID 64 (L): 0.255 ----- -0.524 0.387 -2.970 0.048 RESID 65 (R): -0.109 ----- -0.473 0.685 0.393 0.307 RESID 66 (S): -1.276 ----- -0.116 0.399 0.113 -0.045 RESID 67 (H): 0.769 ----- ----- 1.210 -1.627 -0.219 RESID 68 (P): ----- ----- 2.103 -3.806 -1.629 ----- RESID 69 (G): 9.214 ----- 1.817 0.899 ----- 1.143 RESID 70 (S): 0.191 ----- -0.994 -0.296 1.989 0.163 RESID 71 (R): 5.716 ----- 0.411 -0.846 0.176 -0.034 RESID 72 (D): 1.525 ----- -0.027 -0.118 -0.570 -0.269 RESID 73 (L): -4.841 ----- 1.062 0.508 1.216 -0.495 RESID 74 (D): 1.809 ----- 0.392 0.896 -1.221 0.478 RESID 75 (T): -1.455 ----- ----- -1.129 0.893 -0.066 RESID 76 (P): ----- ----- -1.037 0.428 0.575 ----- RESID 77 (I): -1.921 ----- 0.289 -1.812 -0.392 -0.420 RESID 78 (I): 2.579 ----- 0.683 0.083 -1.968 0.415 RESID 79 (V): 3.401 ----- 0.240 1.690 -0.603 0.101 RESID 80 (V): 0.633 ----- -1.719 -1.473 -3.143 0.777 RESID 81 (K): -0.045 ----- 3.166 0.522 -0.448 -0.623 RESID 82 (Q): -1.776 ----- 0.976 -0.544 1.507 0.098 RESID 83 (G): -3.173 ----- -0.718 0.330 ----- -0.122 RESID 84 (F): -0.196 ----- 0.471 0.580 1.502 -0.127 RESID 85 (E): 1.818 ----- ----- 4.529 0.094 -0.015 RESID 87 (P): ----- ----- -0.192 -1.012 -0.631 ----- RESID 88 (T): -4.346 ----- -1.104 -0.360 -0.470 -0.960 RESID 89 (F): -1.047 ----- -1.685 -0.377 1.196 -0.051 RESID 90 (T): -6.637 ----- 0.156 -0.290 -0.011 -0.371 RESID 91 (G): -2.856 ----- -0.579 0.645 ----- -0.244 RESID 92 (W): -1.545 ----- -0.398 3.194 1.901 -0.488 RESID 93 (F): 1.760 ----- -0.083 0.257 -1.176 0.155 RESID 94 (M): -2.592 ----- -0.506 0.646 -1.552 -0.651 RESID 95 (A): -2.035 ----- -0.724 -0.409 1.613 -0.269 RESID 96 (W): -0.377 ----- 0.773 1.369 0.100 0.333 RESID 97 (D): -10.679 ----- ----- 3.071 -4.018 0.932 RESID 98 (P): ----- ----- -2.518 -1.643 0.413 ----- RESID 99 (L): 1.698 ----- 0.486 0.052 -1.046 0.553 RESID 100 (C): 0.878 ----- 1.247 1.662 0.327 -0.916 RESID 101 (W): -3.552 ----- 1.710 -1.697 -2.538 0.316 RESID 102 (S): -0.194 ----- 0.496 1.538 -2.115 -0.415 RESID 103 (D): 5.047 ----- ----- -0.514 0.911 -0.507 RESID 104 (R): -1.535 ----- -0.237 0.527 -0.642 -0.522 RESID 105 (K): 0.392 ----- -0.317 -1.831 0.803 -0.111 RESID 106 (S): 5.624 ----- 0.778 0.166 1.140 -0.075 DATA CS_STAT_INFO N RMS: 3.907 ppm Count: 99 Average Difference: -0.137 +/- 3.924 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.185 ppm Count: 98 Average Difference: -0.054 +/- 1.190 ppm DATA CS_STAT_INFO CA RMS: 1.647 ppm Count: 104 Average Difference: -0.246 +/- 1.636 ppm DATA CS_STAT_INFO CB RMS: 1.739 ppm Count: 96 Average Difference: 0.197 +/- 1.737 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 99 Average Difference: -0.068 +/- 0.608 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (R): N 117.187 117.187 121.323 -4.136 RESID 2 (R): C 172.315 172.315 174.305 -1.990 RESID 2 (R): CA 55.100 55.100 54.966 0.134 RESID 2 (R): CB 29.000 29.000 30.348 -1.348 RESID 2 (R): H 7.766 7.766 8.541 -0.775 RESID 3 (L): N 125.426 125.426 120.268 5.158 RESID 3 (L): C 173.996 173.996 174.614 -0.618 RESID 3 (L): CA 52.600 52.600 53.664 -1.064 RESID 3 (L): CB 45.100 45.100 46.207 -1.107 RESID 3 (L): H 8.246 8.246 7.963 0.283 RESID 4 (F): N 122.682 122.682 121.640 1.042 RESID 4 (F): C 175.512 175.512 174.517 0.995 RESID 4 (F): CA 55.700 55.700 57.005 -1.306 RESID 4 (F): CB 41.800 41.800 41.230 0.570 RESID 4 (F): H 9.390 9.390 8.436 0.954 RESID 5 (E): N 125.826 125.826 119.656 6.170 RESID 5 (E): C 175.679 175.679 175.137 0.542 RESID 5 (E): CA 56.400 56.400 54.617 1.783 RESID 5 (E): CB 29.400 29.400 34.548 -5.148 RESID 5 (E): H 9.190 9.190 8.719 0.471 RESID 6 (C): N 121.540 121.540 119.427 2.113 RESID 6 (C): C 175.738 175.738 174.509 1.229 RESID 6 (C): CA 56.100 56.100 58.579 -2.479 RESID 6 (C): CB 28.200 28.200 30.253 -2.053 RESID 6 (C): H 8.158 8.158 8.599 -0.441 RESID 7 (S): N 116.299 116.299 116.602 -0.303 RESID 7 (S): C 173.277 173.277 172.928 0.349 RESID 7 (S): CA 58.300 58.300 57.341 0.959 RESID 7 (S): CB 64.300 64.300 65.197 -0.897 RESID 7 (S): H 7.734 7.734 8.171 -0.437 RESID 8 (N): N 127.642 127.642 122.870 4.772 RESID 8 (N): C 177.812 177.812 174.822 2.990 RESID 8 (N): CA 55.900 55.900 53.561 2.339 RESID 8 (N): CB 39.200 39.200 39.865 -0.665 RESID 8 (N): H 8.006 8.006 8.680 -0.674 RESID 9 (K): N 122.472 122.472 120.019 2.453 RESID 9 (K): C 177.932 177.932 177.554 0.378 RESID 9 (K): CA 59.300 59.300 56.973 2.327 RESID 9 (K): CB 32.400 32.400 32.996 -0.596 RESID 9 (K): H 8.350 8.350 8.207 0.143 RESID 10 (T): N 109.478 109.478 115.042 -5.564 RESID 10 (T): C 175.241 175.241 174.915 0.326 RESID 10 (T): CA 62.400 62.400 62.449 -0.049 RESID 10 (T): CB 69.700 69.700 68.692 1.008 RESID 10 (T): H 8.486 8.486 8.470 0.016 RESID 11 (G): N 110.146 110.146 109.262 0.884 RESID 11 (G): C 172.717 172.717 173.990 -1.273 RESID 11 (G): CA 44.700 44.700 44.791 -0.091 RESID 11 (G): H 8.014 8.014 7.767 0.247 RESID 12 (R): N 117.911 117.911 117.942 -0.031 RESID 12 (R): C 173.660 173.660 175.511 -1.851 RESID 12 (R): CA 53.800 53.800 55.710 -1.910 RESID 12 (R): CB 32.400 32.400 29.421 2.979 RESID 12 (R): H 7.342 7.342 8.045 -0.703 RESID 13 (F): N 122.082 122.082 119.287 2.795 RESID 13 (F): C 174.525 174.525 175.659 -1.134 RESID 13 (F): CA 58.700 58.700 56.531 2.169 RESID 13 (F): CB 38.900 38.900 38.474 0.426 RESID 13 (F): H 8.462 8.462 8.209 0.253 RESID 14 (L): N 129.559 129.559 123.266 6.293 RESID 14 (L): C 174.071 174.071 176.131 -2.060 RESID 14 (L): CA 54.100 54.100 55.097 -0.997 RESID 14 (L): CB 45.500 45.500 42.131 3.369 RESID 14 (L): H 8.054 8.054 7.430 0.624 RESID 15 (A): N 126.873 126.873 131.402 -4.529 RESID 15 (A): C 176.826 176.826 176.753 0.073 RESID 15 (A): CA 49.900 49.900 51.206 -1.306 RESID 15 (A): CB 20.300 20.300 21.330 -1.030 RESID 15 (A): H 8.190 8.190 8.209 -0.019 RESID 16 (T): N 120.557 120.557 119.644 0.913 RESID 16 (T): C 173.449 173.449 174.807 -1.358 RESID 16 (T): CA 61.500 61.500 62.606 -1.106 RESID 16 (T): CB 70.500 70.500 68.821 1.679 RESID 16 (T): H 9.014 9.014 8.668 0.346 RESID 17 (E): N 129.862 129.862 126.504 3.358 RESID 17 (E): C 175.703 175.703 176.360 -0.657 RESID 17 (E): CA 56.900 56.900 55.115 1.784 RESID 17 (E): CB 29.200 29.200 29.037 0.163 RESID 17 (E): H 9.118 9.118 8.357 0.761 RESID 18 (I): N 128.992 128.992 118.342 10.650 RESID 18 (I): C 175.994 175.994 176.740 -0.746 RESID 18 (I): CA 59.600 59.600 61.261 -1.661 RESID 18 (I): CB 37.300 37.300 38.342 -1.042 RESID 18 (I): H 8.686 8.686 7.883 0.803 RESID 19 (V): N 127.812 127.812 118.902 8.910 RESID 19 (V): C 175.611 175.611 175.277 0.334 RESID 19 (V): CA 62.700 62.700 63.093 -0.393 RESID 19 (V): CB 32.000 32.000 31.925 0.075 RESID 19 (V): H 8.422 8.422 8.131 0.291 RESID 20 (D): N 123.008 123.008 119.673 3.335 RESID 20 (D): C 175.669 175.669 174.971 0.698 RESID 20 (D): CA 54.900 54.900 55.104 -0.204 RESID 20 (D): CB 38.500 38.500 41.405 -2.905 RESID 20 (D): H 8.894 8.894 8.067 0.827 RESID 21 (F): N 112.724 112.724 121.087 -8.363 RESID 21 (F): C 174.706 174.706 175.823 -1.117 RESID 21 (F): CA 56.200 56.200 57.122 -0.922 RESID 21 (F): CB 41.000 41.000 39.970 1.030 RESID 21 (F): H 6.261 6.261 7.827 -1.566 RESID 22 (T): N 112.022 112.022 113.215 -1.193 RESID 22 (T): C 175.111 175.111 173.773 1.338 RESID 22 (T): CA 60.100 60.100 61.175 -1.075 RESID 22 (T): H 9.422 9.422 8.090 1.332 RESID 23 (Q): N 122.305 122.305 121.301 1.004 RESID 23 (Q): C 176.564 176.564 177.790 -1.226 RESID 23 (Q): CA 58.600 58.600 59.002 -0.402 RESID 23 (Q): CB 26.900 26.900 28.542 -1.642 RESID 23 (Q): H 9.470 9.470 8.905 0.565 RESID 24 (D): N 114.251 114.251 120.605 -6.354 RESID 24 (D): C 174.839 174.839 176.457 -1.618 RESID 24 (D): CA 55.700 55.700 57.074 -1.374 RESID 24 (D): CB 40.500 40.500 40.602 -0.102 RESID 24 (D): H 7.534 7.534 8.814 -1.280 RESID 25 (D): N 116.046 116.046 116.716 -0.670 RESID 25 (D): C 176.087 176.087 175.455 0.632 RESID 25 (D): CA 54.500 54.500 53.447 1.053 RESID 25 (D): CB 40.600 40.600 40.189 0.411 RESID 25 (D): H 7.454 7.454 8.403 -0.949 RESID 26 (L): N 121.535 121.535 122.605 -1.070 RESID 26 (L): C 176.343 176.343 176.080 0.263 RESID 26 (L): CA 55.000 55.000 53.874 1.126 RESID 26 (L): CB 41.300 41.300 42.152 -0.852 RESID 26 (L): H 8.014 8.014 7.464 0.550 RESID 27 (D): N 127.804 127.804 124.986 2.818 RESID 27 (D): C 176.947 176.947 176.059 0.888 RESID 27 (D): CA 54.000 54.000 54.195 -0.195 RESID 27 (D): CB 43.400 43.400 41.695 1.705 RESID 27 (D): H 8.326 8.326 7.941 0.385 RESID 28 (E): N 123.641 123.641 119.330 4.311 RESID 28 (E): C 176.141 176.141 175.924 0.217 RESID 28 (E): CA 54.500 54.500 57.882 -3.382 RESID 28 (E): CB 32.700 32.700 30.857 1.843 RESID 28 (E): H 8.278 8.278 8.771 -0.493 RESID 29 (N): N 120.901 120.901 117.027 3.874 RESID 29 (N): C 174.383 174.383 173.666 0.717 RESID 29 (N): CA 57.300 57.300 52.839 4.461 RESID 29 (N): CB 38.300 38.300 39.109 -0.809 RESID 29 (N): H 8.022 8.022 8.485 -0.463 RESID 30 (D): N 125.016 125.016 119.127 5.889 RESID 30 (D): C 175.679 175.679 174.105 1.574 RESID 30 (D): CA 52.300 52.300 53.272 -0.972 RESID 30 (D): CB 41.000 41.000 44.167 -3.167 RESID 30 (D): H 8.142 8.142 7.708 0.434 RESID 31 (V): N 121.540 121.540 117.597 3.943 RESID 31 (V): C 175.675 175.675 174.479 1.196 RESID 31 (V): CA 62.000 62.000 61.016 0.984 RESID 31 (V): CB 32.800 32.800 33.820 -1.020 RESID 31 (V): H 8.158 8.158 8.294 -0.136 RESID 32 (Y): N 126.116 126.116 123.889 2.227 RESID 32 (Y): C 173.449 173.449 175.254 -1.805 RESID 32 (Y): CA 56.000 56.000 56.321 -0.321 RESID 32 (Y): H 8.294 8.294 8.487 -0.193 RESID 33 (L): N 121.235 121.235 121.128 0.107 RESID 33 (L): C 174.948 174.948 175.255 -0.307 RESID 33 (L): CA 53.300 53.300 54.001 -0.701 RESID 33 (L): CB 45.700 45.700 43.172 2.528 RESID 33 (L): H 9.142 9.142 8.890 0.252 RESID 34 (L): N 127.452 127.452 125.446 2.006 RESID 34 (L): C 174.084 174.084 174.868 -0.784 RESID 34 (L): CA 53.200 53.200 54.177 -0.977 RESID 34 (L): CB 44.700 44.700 41.627 3.073 RESID 34 (L): H 9.686 9.686 7.770 1.916 RESID 35 (D): N 126.977 126.977 128.997 -2.020 RESID 35 (D): C 177.009 177.009 175.276 1.733 RESID 35 (D): CA 52.600 52.600 52.899 -0.299 RESID 35 (D): CB 41.400 41.400 42.809 -1.409 RESID 35 (D): H 9.446 9.446 8.632 0.814 RESID 36 (T): N 118.735 118.735 120.102 -1.367 RESID 36 (T): C 175.252 175.252 175.402 -0.150 RESID 36 (T): CA 60.500 60.500 61.124 -0.624 RESID 36 (T): CB 68.000 68.000 70.014 -2.014 RESID 36 (T): H 8.310 8.310 8.617 -0.307 RESID 37 (W): N 122.289 122.289 122.925 -0.636 RESID 37 (W): C 177.189 177.189 177.390 -0.201 RESID 37 (W): CA 61.500 61.500 59.867 1.633 RESID 37 (W): CB 28.800 28.800 29.739 -0.939 RESID 37 (W): H 9.022 9.022 8.816 0.206 RESID 38 (D): N 117.370 117.370 115.867 1.503 RESID 38 (D): C 175.290 175.290 175.948 -0.658 RESID 38 (D): CA 55.400 55.400 54.733 0.667 RESID 38 (D): CB 41.100 41.100 42.025 -0.925 RESID 38 (D): H 8.518 8.518 8.209 0.309 RESID 39 (Q): N 111.522 111.522 119.049 -7.527 RESID 39 (Q): C 173.099 173.099 173.714 -0.615 RESID 39 (Q): CA 54.500 54.500 55.043 -0.543 RESID 39 (Q): CB 28.900 28.900 32.502 -3.602 RESID 39 (Q): H 7.118 7.118 7.621 -0.503 RESID 40 (I): N 121.103 121.103 121.046 0.057 RESID 40 (I): C 174.406 174.406 174.203 0.203 RESID 40 (I): CA 58.900 58.900 59.696 -0.796 RESID 40 (I): CB 38.900 38.900 39.374 -0.474 RESID 40 (I): H 8.422 8.422 7.974 0.448 RESID 41 (F): N 123.856 123.856 124.331 -0.475 RESID 41 (F): C 174.537 174.537 175.005 -0.468 RESID 41 (F): CA 55.900 55.900 55.752 0.148 RESID 41 (F): CB 42.200 42.200 40.983 1.217 RESID 41 (F): H 9.222 9.222 8.779 0.443 RESID 42 (F): N 127.400 127.400 122.628 4.772 RESID 42 (F): C 173.021 173.021 175.111 -2.090 RESID 42 (F): CA 56.300 56.300 56.425 -0.125 RESID 42 (F): CB 42.300 42.300 38.890 3.410 RESID 42 (F): H 9.358 9.358 8.888 0.470 RESID 43 (W): N 129.616 129.616 127.198 2.418 RESID 43 (W): C 174.538 174.538 175.368 -0.830 RESID 43 (W): CA 61.600 61.600 56.565 5.035 RESID 43 (W): CB 38.200 38.200 30.332 7.868 RESID 43 (W): H 9.646 9.646 8.912 0.734 RESID 44 (I): N 121.402 121.402 130.140 -8.738 RESID 44 (I): C 175.738 175.738 175.054 0.684 RESID 44 (I): CA 57.600 57.600 60.068 -2.468 RESID 44 (I): CB 39.100 39.100 37.877 1.223 RESID 44 (I): H 7.838 7.838 8.840 -1.002 RESID 45 (G): N 114.403 114.403 112.445 1.958 RESID 45 (G): C 175.519 175.519 173.975 1.544 RESID 45 (G): CA 46.500 46.500 45.279 1.221 RESID 45 (G): H 7.742 7.742 7.945 -0.203 RESID 46 (K): N 123.585 123.585 122.424 1.161 RESID 46 (K): C 177.790 177.790 177.940 -0.150 RESID 46 (K): CA 58.700 58.700 58.040 0.660 RESID 46 (K): CB 32.200 32.200 32.744 -0.544 RESID 46 (K): H 8.942 8.942 8.024 0.918 RESID 47 (G): N 107.819 107.819 108.435 -0.616 RESID 47 (G): C 174.298 174.298 173.949 0.349 RESID 47 (G): CA 44.300 44.300 44.667 -0.367 RESID 47 (G): H 8.670 8.670 7.647 1.023 RESID 48 (A): N 123.965 123.965 123.463 0.502 RESID 48 (A): C 177.189 177.189 177.126 0.063 RESID 48 (A): CA 52.100 52.100 51.441 0.659 RESID 48 (A): CB 19.000 19.000 19.772 -0.772 RESID 48 (A): H 7.230 7.230 7.025 0.205 RESID 49 (N): N 119.667 119.667 119.797 -0.130 RESID 49 (N): C 175.797 175.797 176.514 -0.717 RESID 49 (N): CA 54.200 54.200 53.530 0.670 RESID 49 (N): CB 41.100 41.100 39.440 1.660 RESID 49 (N): H 8.526 8.526 8.555 -0.029 RESID 50 (E): N 112.272 112.272 123.542 -11.270 RESID 50 (E): C 178.128 178.128 178.015 0.113 RESID 50 (E): CA 59.600 59.600 58.172 1.428 RESID 50 (E): CB 29.300 29.300 29.815 -0.515 RESID 50 (E): H 7.814 7.814 8.935 -1.121 RESID 51 (S): N 113.952 113.952 115.487 -1.535 RESID 51 (S): C 177.874 177.874 175.165 2.709 RESID 51 (S): CA 61.100 61.100 60.949 0.151 RESID 51 (S): CB 60.900 60.900 63.283 -2.383 RESID 51 (S): H 8.342 8.342 7.966 0.376 RESID 52 (E): N 119.930 119.930 120.652 -0.722 RESID 52 (E): C 178.827 178.827 176.643 2.184 RESID 52 (E): CA 57.900 57.900 57.494 0.406 RESID 52 (E): CB 29.300 29.300 29.906 -0.606 RESID 52 (E): H 7.806 7.806 8.312 -0.506 RESID 53 (K): N 118.112 118.112 116.902 1.210 RESID 53 (K): C 178.802 178.802 178.732 0.070 RESID 53 (K): CA 60.000 60.000 57.533 2.467 RESID 53 (K): CB 32.200 32.200 32.912 -0.712 RESID 53 (K): H 7.670 7.670 7.405 0.265 RESID 54 (E): N 117.700 117.700 119.894 -2.194 RESID 54 (E): C 177.733 177.733 176.403 1.330 RESID 54 (E): CA 58.200 58.200 58.416 -0.216 RESID 54 (E): CB 29.300 29.300 30.236 -0.936 RESID 54 (E): H 7.934 7.934 8.302 -0.368 RESID 55 (A): N 120.395 120.395 120.770 -0.375 RESID 55 (A): CA 52.200 52.200 50.868 1.332 RESID 55 (A): CB 17.200 17.200 17.851 -0.651 RESID 55 (A): H 7.238 7.238 8.172 -0.934 RESID 56 (A): C 177.526 177.526 178.342 -0.816 RESID 56 (A): CA 55.600 55.600 54.902 0.698 RESID 56 (A): CB 19.600 19.600 18.852 0.748 RESID 57 (A): N 117.753 117.753 118.180 -0.427 RESID 57 (A): C 180.072 180.072 178.623 1.449 RESID 57 (A): CA 55.200 55.200 53.351 1.849 RESID 57 (A): CB 17.400 17.400 18.366 -0.967 RESID 57 (A): H 7.990 7.990 8.097 -0.107 RESID 58 (E): N 118.444 118.444 118.893 -0.449 RESID 58 (E): C 179.225 179.225 178.372 0.853 RESID 58 (E): CA 59.600 59.600 59.160 0.440 RESID 58 (E): CB 28.900 28.900 29.627 -0.727 RESID 58 (E): H 7.582 7.582 8.369 -0.787 RESID 59 (T): N 119.842 119.842 116.670 3.172 RESID 59 (T): C 175.781 175.781 176.214 -0.433 RESID 59 (T): CA 66.200 66.200 65.733 0.467 RESID 59 (T): CB 67.600 67.600 68.088 -0.488 RESID 59 (T): H 8.422 8.422 8.175 0.247 RESID 60 (A): N 122.454 122.454 124.881 -2.427 RESID 60 (A): C 178.583 178.583 179.124 -0.541 RESID 60 (A): CA 55.200 55.200 54.753 0.447 RESID 60 (A): CB 18.100 18.100 17.390 0.710 RESID 60 (A): H 7.966 7.966 7.931 0.035 RESID 61 (Q): N 115.462 115.462 117.719 -2.257 RESID 61 (Q): C 178.101 178.101 178.073 0.028 RESID 61 (Q): CA 58.900 58.900 58.412 0.488 RESID 61 (Q): CB 28.100 28.100 28.253 -0.153 RESID 61 (Q): H 7.598 7.598 7.709 -0.111 RESID 62 (E): N 120.883 120.883 120.809 0.074 RESID 62 (E): C 174.071 174.071 178.179 -4.108 RESID 62 (E): CA 54.100 54.100 58.927 -4.827 RESID 62 (E): CB 30.300 30.300 29.678 0.622 RESID 62 (E): H 7.910 7.910 7.939 -0.029 RESID 63 (Y): N 118.888 118.888 120.598 -1.710 RESID 63 (Y): C 177.874 177.874 177.761 0.113 RESID 63 (Y): CA 61.100 61.100 60.835 0.265 RESID 63 (Y): CB 39.500 39.500 38.389 1.111 RESID 63 (Y): H 8.182 8.182 7.576 0.606 RESID 64 (L): N 119.930 119.930 119.300 0.630 RESID 64 (L): C 178.536 178.536 178.282 0.254 RESID 64 (L): CA 57.900 57.900 57.351 0.549 RESID 64 (L): CB 38.900 38.900 41.707 -2.807 RESID 64 (L): H 7.806 7.806 7.538 0.268 RESID 65 (R): N 117.322 117.322 117.191 0.131 RESID 65 (R): C 177.436 177.436 178.011 -0.575 RESID 65 (R): CA 58.600 58.600 58.322 0.278 RESID 65 (R): CB 30.400 30.400 30.302 0.098 RESID 65 (R): H 8.054 8.054 7.887 0.167 RESID 66 (S): N 111.783 111.783 112.269 -0.486 RESID 66 (S): C 173.652 173.652 174.200 -0.548 RESID 66 (S): CA 58.900 58.900 58.462 0.438 RESID 66 (S): CB 63.800 63.800 63.769 0.031 RESID 66 (S): H 7.550 7.550 7.383 0.167 RESID 67 (H): N 124.135 124.135 123.864 0.271 RESID 67 (H): CA 55.700 55.700 55.169 0.531 RESID 67 (H): CB 29.200 29.200 30.900 -1.700 RESID 67 (H): H 7.134 7.134 7.316 -0.182 RESID 68 (P): C 178.101 178.101 176.630 1.471 RESID 68 (P): CA 58.900 58.900 63.649 -4.749 RESID 68 (P): CB 29.900 29.900 31.786 -1.886 RESID 69 (G): N 115.697 115.697 105.409 10.288 RESID 69 (G): C 176.641 176.641 174.975 1.666 RESID 69 (G): CA 45.000 45.000 44.849 0.151 RESID 69 (G): H 7.926 7.926 7.155 0.771 RESID 70 (S): N 115.440 115.440 114.399 1.041 RESID 70 (S): C 173.277 173.277 174.111 -0.834 RESID 70 (S): CA 58.300 58.300 58.506 -0.206 RESID 70 (S): CB 64.300 64.300 62.343 1.957 RESID 70 (S): H 8.030 8.030 7.903 0.127 RESID 71 (R): N 127.642 127.642 119.872 7.770 RESID 71 (R): C 175.849 175.849 175.638 0.211 RESID 71 (R): CA 53.900 53.900 55.005 -1.105 RESID 71 (R): CB 30.900 30.900 30.877 0.023 RESID 71 (R): H 8.006 8.006 7.865 0.141 RESID 72 (D): N 120.975 120.975 119.485 1.490 RESID 72 (D): C 176.087 176.087 176.532 -0.445 RESID 72 (D): CA 54.500 54.500 55.514 -1.014 RESID 72 (D): CB 40.900 40.900 41.397 -0.497 RESID 72 (D): H 8.182 8.182 8.547 -0.365 RESID 73 (L): N 121.535 121.535 125.317 -3.782 RESID 73 (L): C 177.020 177.020 175.901 1.119 RESID 73 (L): CA 55.000 55.000 54.706 0.294 RESID 73 (L): CB 42.000 42.000 41.835 0.165 RESID 73 (L): H 8.014 8.014 8.480 -0.466 RESID 74 (D): N 120.525 120.525 118.401 2.124 RESID 74 (D): C 175.797 175.797 175.613 0.184 RESID 74 (D): CA 54.200 54.200 53.415 0.785 RESID 74 (D): CB 41.000 41.000 41.026 -0.026 RESID 74 (D): H 8.134 8.134 8.014 0.120 RESID 75 (T): N 116.656 116.656 118.395 -1.739 RESID 75 (T): CA 59.700 59.700 61.055 -1.355 RESID 75 (T): CB 69.600 69.600 68.833 0.767 RESID 75 (T): H 7.814 7.814 7.706 0.108 RESID 76 (P): C 174.538 174.538 175.367 -0.829 RESID 76 (P): CA 63.500 63.500 62.828 0.672 RESID 76 (P): CB 32.600 32.600 32.222 0.378 RESID 77 (I): N 121.402 121.402 122.362 -0.960 RESID 77 (I): C 176.132 176.132 175.747 0.385 RESID 77 (I): CA 59.100 59.100 60.575 -1.475 RESID 77 (I): CB 39.000 39.000 38.553 0.447 RESID 77 (I): H 7.838 7.838 8.217 -0.379 RESID 78 (I): N 130.292 130.292 128.951 1.341 RESID 78 (I): C 175.084 175.084 174.428 0.656 RESID 78 (I): CA 59.900 59.900 59.833 0.068 RESID 78 (I): CB 39.000 39.000 39.863 -0.863 RESID 78 (I): H 8.910 8.910 8.466 0.444 RESID 79 (V): N 129.237 129.237 126.313 2.924 RESID 79 (V): C 175.907 175.907 175.596 0.311 RESID 79 (V): CA 63.200 63.200 61.797 1.403 RESID 79 (V): CB 31.700 31.700 32.203 -0.503 RESID 79 (V): H 8.670 8.670 8.579 0.091 RESID 80 (V): N 128.354 128.354 127.244 1.110 RESID 80 (V): C 172.823 172.823 174.607 -1.784 RESID 80 (V): CA 59.400 59.400 60.152 -0.752 RESID 80 (V): CB 32.600 32.600 34.522 -1.922 RESID 80 (V): H 9.598 9.598 8.386 1.212 RESID 81 (K): N 123.077 123.077 121.703 1.374 RESID 81 (K): C 178.101 178.101 175.106 2.995 RESID 81 (K): CA 54.400 54.400 53.551 0.849 RESID 81 (K): CB 34.300 34.300 35.475 -1.175 RESID 81 (K): H 8.198 8.198 8.697 -0.499 RESID 82 (Q): N 121.436 121.436 122.219 -0.783 RESID 82 (Q): C 177.068 177.068 176.508 0.560 RESID 82 (Q): CA 56.200 56.200 57.105 -0.905 RESID 82 (Q): CB 29.400 29.400 28.752 0.648 RESID 82 (Q): H 7.910 7.910 8.482 -0.572 RESID 83 (G): N 110.688 110.688 114.535 -3.847 RESID 83 (G): C 173.348 173.348 174.644 -1.296 RESID 83 (G): CA 45.000 45.000 45.222 -0.223 RESID 83 (G): H 8.382 8.382 8.859 -0.477 RESID 84 (F): N 119.493 119.493 120.334 -0.841 RESID 84 (F): C 175.035 175.035 174.937 0.098 RESID 84 (F): CA 57.300 57.300 56.609 0.691 RESID 84 (F): CB 42.200 42.200 39.952 2.248 RESID 84 (F): H 7.910 7.910 7.966 -0.056 RESID 85 (E): N 124.672 124.672 122.328 2.344 RESID 85 (E): CA 59.000 59.000 54.756 4.244 RESID 85 (E): CB 29.700 29.700 29.653 0.047 RESID 85 (E): H 8.142 8.142 8.059 0.083 RESID 87 (P): C 178.284 178.284 178.496 -0.212 RESID 87 (P): CA 64.100 64.100 65.223 -1.123 RESID 87 (P): CB 31.100 31.100 31.771 -0.671 RESID 88 (T): N 106.959 106.959 111.094 -4.135 RESID 88 (T): C 174.182 174.182 176.251 -2.069 RESID 88 (T): CA 62.900 62.900 62.999 -0.099 RESID 88 (T): CB 68.000 68.000 68.678 -0.678 RESID 88 (T): H 7.110 7.110 8.071 -0.961 RESID 89 (F): N 118.766 118.766 120.880 -2.114 RESID 89 (F): C 175.468 175.468 177.272 -1.804 RESID 89 (F): CA 59.800 59.800 60.985 -1.185 RESID 89 (F): CB 40.700 40.700 39.025 1.675 RESID 89 (F): H 7.198 7.198 7.977 -0.779 RESID 90 (T): N 107.050 107.050 114.161 -7.111 RESID 90 (T): C 177.260 177.260 177.149 0.111 RESID 90 (T): CA 64.600 64.600 65.692 -1.092 RESID 90 (T): CB 67.900 67.900 67.757 0.143 RESID 90 (T): H 7.446 7.446 7.770 -0.324 RESID 91 (G): N 106.738 106.738 110.763 -4.025 RESID 91 (G): C 174.422 174.422 175.334 -0.912 RESID 91 (G): CA 46.000 46.000 47.149 -1.149 RESID 91 (G): H 7.646 7.646 7.925 -0.279 RESID 92 (W): N 117.500 117.500 119.221 -1.721 RESID 92 (W): C 174.209 174.209 176.770 -2.561 RESID 92 (W): CA 56.900 56.900 56.938 -0.038 RESID 92 (W): CB 29.400 29.400 29.473 -0.073 RESID 92 (W): H 6.790 6.790 7.363 -0.573 RESID 93 (F): N 119.092 119.092 119.909 -0.817 RESID 93 (F): C 175.953 175.953 176.866 -0.913 RESID 93 (F): CA 56.700 56.700 59.133 -2.433 RESID 93 (F): CB 40.300 40.300 39.373 0.927 RESID 93 (F): H 7.750 7.750 7.746 0.004 RESID 94 (M): N 121.554 121.554 126.686 -5.132 RESID 94 (M): C 175.738 175.738 176.110 -0.372 RESID 94 (M): CA 57.600 57.600 57.099 0.501 RESID 94 (M): CB 32.000 32.000 33.398 -1.398 RESID 94 (M): H 8.654 8.654 8.570 0.084 RESID 95 (A): N 119.777 119.777 121.478 -1.701 RESID 95 (A): C 175.441 175.441 176.082 -0.641 RESID 95 (A): CA 51.300 51.300 51.491 -0.191 RESID 95 (A): CB 20.700 20.700 18.830 1.870 RESID 95 (A): H 7.750 7.750 8.066 -0.316 RESID 96 (W): N 120.813 120.813 121.592 -0.779 RESID 96 (W): C 175.488 175.488 174.819 0.669 RESID 96 (W): CA 57.700 57.700 57.031 0.669 RESID 96 (W): CB 30.400 30.400 30.484 -0.084 RESID 96 (W): H 8.254 8.254 8.075 0.179 RESID 97 (D): N 117.140 117.140 123.037 -5.897 RESID 97 (D): CA 53.700 53.700 51.257 2.443 RESID 97 (D): CB 39.600 39.600 43.786 -4.186 RESID 97 (D): H 8.958 8.958 8.547 0.411 RESID 98 (P): C 174.071 174.071 176.321 -2.250 RESID 98 (P): CA 63.100 63.100 64.410 -1.310 RESID 98 (P): CB 32.400 32.400 32.038 0.361 RESID 99 (L): N 118.888 118.888 117.956 0.932 RESID 99 (L): C 177.519 177.519 177.006 0.513 RESID 99 (L): CA 54.400 54.400 54.096 0.304 RESID 99 (L): CB 40.500 40.500 41.305 -0.805 RESID 99 (L): H 8.182 8.182 7.709 0.473 RESID 100 (C): N 118.788 118.788 117.623 1.165 RESID 100 (C): C 174.685 174.685 173.707 0.978 RESID 100 (C): CA 60.800 60.800 59.433 1.367 RESID 100 (C): CB 27.400 27.400 26.748 0.652 RESID 100 (C): H 6.862 6.862 7.951 -1.089 RESID 101 (W): N 117.558 117.558 121.125 -3.567 RESID 101 (W): C 176.478 176.478 174.911 1.567 RESID 101 (W): CA 54.400 54.400 56.238 -1.838 RESID 101 (W): CB 28.200 28.200 30.388 -2.188 RESID 101 (W): H 7.662 7.662 7.419 0.243 RESID 102 (S): N 115.626 115.626 115.050 0.576 RESID 102 (S): C 174.303 174.303 173.363 0.940 RESID 102 (S): CA 58.900 58.900 57.871 1.029 RESID 102 (S): CB 63.700 63.700 65.521 -1.821 RESID 102 (S): H 7.734 7.734 8.075 -0.341 RESID 103 (D): N 121.936 121.936 119.583 2.353 RESID 103 (D): CA 54.400 54.400 54.345 0.055 RESID 103 (D): CB 40.600 40.600 39.832 0.768 RESID 103 (D): H 8.254 8.254 8.842 -0.588 RESID 104 (R): N 120.567 120.567 119.705 0.862 RESID 104 (R): C 176.177 176.177 177.175 -0.998 RESID 104 (R): CA 56.000 56.000 56.748 -0.748 RESID 104 (R): CB 30.300 30.300 31.949 -1.649 RESID 104 (R): H 7.910 7.910 8.093 -0.183 RESID 105 (K): N 121.805 121.805 118.777 3.028 RESID 105 (K): C 176.141 176.141 176.553 -0.412 RESID 105 (K): CA 56.100 56.100 57.196 -1.096 RESID 105 (K): CB 32.800 32.800 33.510 -0.710 RESID 105 (K): H 8.094 8.094 8.244 -0.150 RESID 106 (S): N 116.792 116.792 110.273 6.519 RESID 106 (S): C 172.841 172.841 173.246 -0.405 RESID 106 (S): CA 57.900 57.900 58.118 -0.218 RESID 106 (S): CB 63.800 63.800 63.508 0.292 RESID 106 (S): H 8.030 8.030 7.817 0.213 N HA C CA CB H RESID 3 (L): 5.158 ----- -0.618 -1.064 -1.107 0.283 RESID 4 (F): 1.042 ----- 0.995 -1.306 0.570 0.954 RESID 5 (E): 6.170 ----- 0.542 1.783 -5.148 0.471 RESID 6 (C): 2.113 ----- 1.229 -2.479 -2.053 -0.441 RESID 7 (S): -0.303 ----- 0.349 0.959 -0.897 -0.437 RESID 8 (N): 4.772 ----- 2.990 2.339 -0.665 -0.674 RESID 9 (K): 2.453 ----- 0.378 2.327 -0.596 0.143 RESID 10 (T): -5.564 ----- 0.326 -0.049 1.008 0.016 RESID 11 (G): 0.884 ----- -1.273 -0.091 ----- 0.247 RESID 12 (R): -0.031 ----- -1.851 -1.910 2.979 -0.703 RESID 13 (F): 2.795 ----- -1.134 2.169 0.426 0.253 RESID 14 (L): 6.293 ----- -2.060 -0.997 3.369 0.624 RESID 15 (A): -4.529 ----- 0.073 -1.306 -1.030 -0.019 RESID 16 (T): 0.913 ----- -1.358 -1.106 1.679 0.346 RESID 17 (E): 3.358 ----- -0.657 1.784 0.163 0.761 RESID 18 (I): 10.650 ----- -0.746 -1.661 -1.042 0.803 RESID 19 (V): 8.910 ----- 0.334 -0.393 0.075 0.291 RESID 20 (D): 3.335 ----- 0.698 -0.204 -2.905 0.827 RESID 21 (F): -8.363 ----- -1.117 -0.922 1.030 -1.566 RESID 22 (T): -1.193 ----- 1.338 -1.075 ----- 1.332 RESID 23 (Q): 1.004 ----- -1.226 -0.402 -1.642 0.565 RESID 24 (D): -6.354 ----- -1.618 -1.374 -0.102 -1.280 RESID 25 (D): -0.670 ----- 0.632 1.053 0.411 -0.949 RESID 26 (L): -1.070 ----- 0.263 1.126 -0.852 0.550 RESID 27 (D): 2.818 ----- 0.888 -0.195 1.705 0.385 RESID 28 (E): 4.311 ----- 0.217 -3.382 1.843 -0.493 RESID 29 (N): 3.874 ----- 0.717 4.461 -0.809 -0.463 RESID 30 (D): 5.889 ----- 1.574 -0.972 -3.167 0.434 RESID 31 (V): 3.943 ----- 1.196 0.984 -1.020 -0.136 RESID 32 (Y): 2.227 ----- -1.805 -0.321 ----- -0.193 RESID 33 (L): 0.107 ----- -0.307 -0.701 2.528 0.252 RESID 34 (L): 2.006 ----- -0.784 -0.977 3.073 1.916 RESID 35 (D): -2.020 ----- 1.733 -0.299 -1.409 0.814 RESID 36 (T): -1.367 ----- -0.150 -0.624 -2.014 -0.307 RESID 37 (W): -0.636 ----- -0.201 1.633 -0.939 0.206 RESID 38 (D): 1.503 ----- -0.658 0.667 -0.925 0.309 RESID 39 (Q): -7.527 ----- -0.615 -0.543 -3.602 -0.503 RESID 40 (I): 0.057 ----- 0.203 -0.796 -0.474 0.448 RESID 41 (F): -0.475 ----- -0.468 0.148 1.217 0.443 RESID 42 (F): 4.772 ----- -2.090 -0.125 3.410 0.470 RESID 43 (W): 2.418 ----- -0.830 5.035 7.868 0.734 RESID 44 (I): -8.738 ----- 0.684 -2.468 1.223 -1.002 RESID 45 (G): 1.958 ----- 1.544 1.221 ----- -0.203 RESID 46 (K): 1.161 ----- -0.150 0.660 -0.544 0.918 RESID 47 (G): -0.616 ----- 0.349 -0.367 ----- 1.023 RESID 48 (A): 0.502 ----- 0.063 0.659 -0.772 0.205 RESID 49 (N): -0.130 ----- -0.717 0.670 1.660 -0.029 RESID 50 (E): -11.270 ----- 0.113 1.428 -0.515 -1.121 RESID 51 (S): -1.535 ----- 2.709 0.151 -2.383 0.376 RESID 52 (E): -0.722 ----- 2.184 0.406 -0.606 -0.506 RESID 53 (K): 1.210 ----- 0.070 2.467 -0.712 0.265 RESID 54 (E): -2.194 ----- 1.330 -0.216 -0.936 -0.368 RESID 55 (A): -0.375 ----- ----- 1.332 -0.651 -0.934 RESID 56 (A): ----- ----- -0.816 0.698 0.748 ----- RESID 57 (A): -0.427 ----- 1.449 1.849 -0.967 -0.107 RESID 58 (E): -0.449 ----- 0.853 0.440 -0.727 -0.787 RESID 59 (T): 3.172 ----- -0.433 0.467 -0.488 0.247 RESID 60 (A): -2.427 ----- -0.541 0.447 0.710 0.035 RESID 61 (Q): -2.257 ----- 0.028 0.488 -0.153 -0.111 RESID 62 (E): 0.074 ----- -4.108 -4.827 0.622 -0.029 RESID 63 (Y): -1.710 ----- 0.113 0.265 1.111 0.606 RESID 64 (L): 0.630 ----- 0.254 0.549 -2.807 0.268 RESID 65 (R): 0.131 ----- -0.575 0.278 0.098 0.167 RESID 66 (S): -0.486 ----- -0.548 0.438 0.031 0.167 RESID 67 (H): 0.271 ----- ----- 0.531 -1.700 -0.182 RESID 68 (P): ----- ----- 1.471 -4.749 -1.886 ----- RESID 69 (G): 10.288 ----- 1.666 0.151 ----- 0.771 RESID 70 (S): 1.041 ----- -0.834 -0.206 1.957 0.127 RESID 71 (R): 7.770 ----- 0.211 -1.105 0.023 0.141 RESID 72 (D): 1.490 ----- -0.445 -1.014 -0.497 -0.365 RESID 73 (L): -3.782 ----- 1.119 0.294 0.165 -0.466 RESID 74 (D): 2.124 ----- 0.184 0.785 -0.026 0.120 RESID 75 (T): -1.739 ----- ----- -1.355 0.767 0.108 RESID 76 (P): ----- ----- -0.829 0.672 0.378 ----- RESID 77 (I): -0.960 ----- 0.385 -1.475 0.447 -0.379 RESID 78 (I): 1.341 ----- 0.656 0.068 -0.863 0.444 RESID 79 (V): 2.924 ----- 0.311 1.403 -0.503 0.091 RESID 80 (V): 1.110 ----- -1.784 -0.752 -1.922 1.212 RESID 81 (K): 1.374 ----- 2.995 0.849 -1.175 -0.499 RESID 82 (Q): -0.783 ----- 0.560 -0.905 0.648 -0.572 RESID 83 (G): -3.847 ----- -1.296 -0.223 ----- -0.477 RESID 84 (F): -0.841 ----- 0.098 0.691 2.248 -0.056 RESID 85 (E): 2.344 ----- ----- 4.244 0.047 0.083 RESID 87 (P): ----- ----- -0.212 -1.123 -0.671 ----- RESID 88 (T): -4.135 ----- -2.069 -0.099 -0.678 -0.961 RESID 89 (F): -2.114 ----- -1.804 -1.185 1.675 -0.779 RESID 90 (T): -7.111 ----- 0.111 -1.092 0.143 -0.324 RESID 91 (G): -4.025 ----- -0.912 -1.149 ----- -0.279 RESID 92 (W): -1.721 ----- -2.561 -0.038 -0.073 -0.573 RESID 93 (F): -0.817 ----- -0.913 -2.433 0.927 0.004 RESID 94 (M): -5.132 ----- -0.372 0.501 -1.398 0.084 RESID 95 (A): -1.701 ----- -0.641 -0.191 1.870 -0.316 RESID 96 (W): -0.779 ----- 0.669 0.669 -0.084 0.179 RESID 97 (D): -5.897 ----- ----- 2.443 -4.186 0.411 RESID 98 (P): ----- ----- -2.250 -1.310 0.361 ----- RESID 99 (L): 0.932 ----- 0.513 0.304 -0.805 0.473 RESID 100 (C): 1.165 ----- 0.978 1.367 0.652 -1.089 RESID 101 (W): -3.567 ----- 1.567 -1.838 -2.188 0.243 RESID 102 (S): 0.576 ----- 0.940 1.029 -1.821 -0.341 RESID 103 (D): 2.353 ----- ----- 0.055 0.768 -0.588 RESID 104 (R): 0.862 ----- -0.998 -0.748 -1.649 -0.183 RESID 105 (K): 3.028 ----- -0.412 -1.096 -0.710 -0.150 RESID 106 (S): 6.519 ----- -0.405 -0.218 0.292 0.213 DATA CS_STAT_INFO N RMS: 3.816 ppm Count: 99 Average Difference: -0.238 +/- 3.828 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.220 ppm Count: 98 Average Difference: 0.075 +/- 1.224 ppm DATA CS_STAT_INFO CA RMS: 1.526 ppm Count: 104 Average Difference: -0.001 +/- 1.533 ppm DATA CS_STAT_INFO CB RMS: 1.751 ppm Count: 96 Average Difference: 0.166 +/- 1.753 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 99 Average Difference: -0.012 +/- 0.598 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (R): N 117.187 117.187 121.473 -4.286 RESID 2 (R): C 172.315 172.315 174.636 -2.321 RESID 2 (R): CA 55.100 55.100 55.450 -0.350 RESID 2 (R): CB 29.000 29.000 30.327 -1.327 RESID 2 (R): H 7.766 7.766 8.050 -0.284 RESID 3 (L): N 125.426 125.426 120.961 4.465 RESID 3 (L): C 173.996 173.996 175.183 -1.187 RESID 3 (L): CA 52.600 52.600 53.766 -1.165 RESID 3 (L): CB 45.100 45.100 45.293 -0.193 RESID 3 (L): H 8.246 8.246 7.732 0.514 RESID 4 (F): N 122.682 122.682 123.961 -1.279 RESID 4 (F): C 175.512 175.512 174.777 0.735 RESID 4 (F): CA 55.700 55.700 57.592 -1.892 RESID 4 (F): CB 41.800 41.800 40.686 1.114 RESID 4 (F): H 9.390 9.390 9.021 0.369 RESID 5 (E): N 125.826 125.826 122.145 3.681 RESID 5 (E): C 175.679 175.679 175.459 0.220 RESID 5 (E): CA 56.400 56.400 54.241 2.159 RESID 5 (E): CB 29.400 29.400 34.127 -4.728 RESID 5 (E): H 9.190 9.190 8.457 0.733 RESID 6 (C): N 121.540 121.540 118.725 2.815 RESID 6 (C): C 175.738 175.738 174.823 0.915 RESID 6 (C): CA 56.100 56.100 56.721 -0.622 RESID 6 (C): CB 28.200 28.200 28.928 -0.728 RESID 6 (C): H 8.158 8.158 8.618 -0.460 RESID 7 (S): N 116.299 116.299 116.871 -0.572 RESID 7 (S): C 173.277 173.277 172.534 0.743 RESID 7 (S): CA 58.300 58.300 57.573 0.727 RESID 7 (S): CB 64.300 64.300 65.862 -1.562 RESID 7 (S): H 7.734 7.734 8.591 -0.857 RESID 8 (N): N 127.642 127.642 120.805 6.837 RESID 8 (N): C 177.812 177.812 173.772 4.040 RESID 8 (N): CA 55.900 55.900 52.991 2.909 RESID 8 (N): CB 39.200 39.200 40.744 -1.544 RESID 8 (N): H 8.006 8.006 8.626 -0.620 RESID 9 (K): N 122.472 122.472 119.998 2.474 RESID 9 (K): C 177.932 177.932 177.644 0.288 RESID 9 (K): CA 59.300 59.300 56.975 2.325 RESID 9 (K): CB 32.400 32.400 33.292 -0.892 RESID 9 (K): H 8.350 8.350 8.357 -0.007 RESID 10 (T): N 109.478 109.478 117.702 -8.224 RESID 10 (T): C 175.241 175.241 174.049 1.192 RESID 10 (T): CA 62.400 62.400 61.564 0.836 RESID 10 (T): CB 69.700 69.700 66.802 2.898 RESID 10 (T): H 8.486 8.486 8.434 0.052 RESID 11 (G): N 110.146 110.146 112.326 -2.180 RESID 11 (G): C 172.717 172.717 173.215 -0.498 RESID 11 (G): CA 44.700 44.700 44.525 0.175 RESID 11 (G): H 8.014 8.014 7.840 0.174 RESID 12 (R): N 117.911 117.911 118.031 -0.120 RESID 12 (R): C 173.660 173.660 176.683 -3.023 RESID 12 (R): CA 53.800 53.800 55.914 -2.114 RESID 12 (R): CB 32.400 32.400 29.640 2.760 RESID 12 (R): H 7.342 7.342 7.906 -0.564 RESID 13 (F): N 122.082 122.082 122.080 0.002 RESID 13 (F): C 174.525 174.525 174.298 0.227 RESID 13 (F): CA 58.700 58.700 55.635 3.065 RESID 13 (F): CB 38.900 38.900 36.924 1.976 RESID 13 (F): H 8.462 8.462 7.892 0.570 RESID 14 (L): N 129.559 129.559 123.732 5.827 RESID 14 (L): C 174.071 174.071 175.278 -1.207 RESID 14 (L): CA 54.100 54.100 54.142 -0.042 RESID 14 (L): CB 45.500 45.500 43.098 2.402 RESID 14 (L): H 8.054 8.054 7.632 0.422 RESID 15 (A): N 126.873 126.873 130.866 -3.993 RESID 15 (A): C 176.826 176.826 176.501 0.325 RESID 15 (A): CA 49.900 49.900 51.009 -1.109 RESID 15 (A): CB 20.300 20.300 21.872 -1.572 RESID 15 (A): H 8.190 8.190 8.065 0.125 RESID 16 (T): N 120.557 120.557 118.655 1.902 RESID 16 (T): C 173.449 173.449 174.311 -0.862 RESID 16 (T): CA 61.500 61.500 61.870 -0.370 RESID 16 (T): CB 70.500 70.500 69.101 1.399 RESID 16 (T): H 9.014 9.014 8.612 0.402 RESID 17 (E): N 129.862 129.862 125.139 4.723 RESID 17 (E): C 175.703 175.703 175.558 0.145 RESID 17 (E): CA 56.900 56.900 55.306 1.593 RESID 17 (E): CB 29.200 29.200 30.414 -1.214 RESID 17 (E): H 9.118 9.118 8.294 0.824 RESID 18 (I): N 128.992 128.992 118.981 10.011 RESID 18 (I): C 175.994 175.994 175.109 0.885 RESID 18 (I): CA 59.600 59.600 60.522 -0.922 RESID 18 (I): CB 37.300 37.300 39.083 -1.783 RESID 18 (I): H 8.686 8.686 7.967 0.719 RESID 19 (V): N 127.812 127.812 116.304 11.508 RESID 19 (V): C 175.611 175.611 174.915 0.696 RESID 19 (V): CA 62.700 62.700 62.025 0.675 RESID 19 (V): CB 32.000 32.000 30.762 1.238 RESID 19 (V): H 8.422 8.422 8.028 0.394 RESID 20 (D): N 123.008 123.008 119.735 3.273 RESID 20 (D): C 175.669 175.669 175.542 0.127 RESID 20 (D): CA 54.900 54.900 55.121 -0.221 RESID 20 (D): CB 38.500 38.500 41.389 -2.889 RESID 20 (D): H 8.894 8.894 8.047 0.847 RESID 21 (F): N 112.724 112.724 121.847 -9.123 RESID 21 (F): C 174.706 174.706 174.985 -0.279 RESID 21 (F): CA 56.200 56.200 57.719 -1.519 RESID 21 (F): CB 41.000 41.000 39.699 1.302 RESID 21 (F): H 6.261 6.261 8.364 -2.103 RESID 22 (T): N 112.022 112.022 114.434 -2.412 RESID 22 (T): C 175.111 175.111 174.531 0.580 RESID 22 (T): CA 60.100 60.100 60.985 -0.885 RESID 22 (T): H 9.422 9.422 8.194 1.228 RESID 23 (Q): N 122.305 122.305 122.295 0.010 RESID 23 (Q): C 176.564 176.564 177.183 -0.619 RESID 23 (Q): CA 58.600 58.600 59.040 -0.440 RESID 23 (Q): CB 26.900 26.900 28.402 -1.502 RESID 23 (Q): H 9.470 9.470 8.925 0.545 RESID 24 (D): N 114.251 114.251 119.201 -4.950 RESID 24 (D): C 174.839 174.839 177.091 -2.252 RESID 24 (D): CA 55.700 55.700 56.590 -0.890 RESID 24 (D): CB 40.500 40.500 40.519 -0.019 RESID 24 (D): H 7.534 7.534 8.661 -1.127 RESID 25 (D): N 116.046 116.046 117.361 -1.315 RESID 25 (D): C 176.087 176.087 175.929 0.158 RESID 25 (D): CA 54.500 54.500 54.952 -0.452 RESID 25 (D): CB 40.600 40.600 40.676 -0.076 RESID 25 (D): H 7.454 7.454 7.853 -0.399 RESID 26 (L): N 121.535 121.535 121.625 -0.090 RESID 26 (L): C 176.343 176.343 175.465 0.878 RESID 26 (L): CA 55.000 55.000 53.734 1.266 RESID 26 (L): CB 41.300 41.300 41.333 -0.033 RESID 26 (L): H 8.014 8.014 6.975 1.039 RESID 27 (D): N 127.804 127.804 124.848 2.956 RESID 27 (D): C 176.947 176.947 176.643 0.304 RESID 27 (D): CA 54.000 54.000 53.159 0.841 RESID 27 (D): CB 43.400 43.400 42.325 1.075 RESID 27 (D): H 8.326 8.326 8.581 -0.255 RESID 28 (E): N 123.641 123.641 119.386 4.255 RESID 28 (E): C 176.141 176.141 176.336 -0.195 RESID 28 (E): CA 54.500 54.500 57.143 -2.643 RESID 28 (E): CB 32.700 32.700 29.239 3.461 RESID 28 (E): H 8.278 8.278 8.931 -0.653 RESID 29 (N): N 120.901 120.901 117.418 3.483 RESID 29 (N): C 174.383 174.383 173.797 0.586 RESID 29 (N): CA 57.300 57.300 52.444 4.856 RESID 29 (N): CB 38.300 38.300 38.764 -0.464 RESID 29 (N): H 8.022 8.022 8.338 -0.316 RESID 30 (D): N 125.016 125.016 117.375 7.641 RESID 30 (D): C 175.679 175.679 173.427 2.252 RESID 30 (D): CA 52.300 52.300 53.495 -1.195 RESID 30 (D): CB 41.000 41.000 43.942 -2.942 RESID 30 (D): H 8.142 8.142 7.559 0.583 RESID 31 (V): N 121.540 121.540 119.557 1.983 RESID 31 (V): C 175.675 175.675 174.515 1.160 RESID 31 (V): CA 62.000 62.000 61.291 0.709 RESID 31 (V): CB 32.800 32.800 33.181 -0.382 RESID 31 (V): H 8.158 8.158 8.485 -0.327 RESID 32 (Y): N 126.116 126.116 125.641 0.475 RESID 32 (Y): C 173.449 173.449 174.810 -1.361 RESID 32 (Y): CA 56.000 56.000 55.897 0.103 RESID 32 (Y): H 8.294 8.294 8.421 -0.127 RESID 33 (L): N 121.235 121.235 118.106 3.129 RESID 33 (L): C 174.948 174.948 175.230 -0.282 RESID 33 (L): CA 53.300 53.300 53.769 -0.469 RESID 33 (L): CB 45.700 45.700 43.993 1.706 RESID 33 (L): H 9.142 9.142 8.380 0.762 RESID 34 (L): N 127.452 127.452 124.727 2.725 RESID 34 (L): C 174.084 174.084 175.113 -1.029 RESID 34 (L): CA 53.200 53.200 53.602 -0.402 RESID 34 (L): CB 44.700 44.700 41.572 3.128 RESID 34 (L): H 9.686 9.686 8.550 1.136 RESID 35 (D): N 126.977 126.977 127.339 -0.362 RESID 35 (D): C 177.009 177.009 174.943 2.066 RESID 35 (D): CA 52.600 52.600 52.941 -0.341 RESID 35 (D): CB 41.400 41.400 40.676 0.724 RESID 35 (D): H 9.446 9.446 7.595 1.851 RESID 36 (T): N 118.735 118.735 119.251 -0.516 RESID 36 (T): C 175.252 175.252 175.688 -0.436 RESID 36 (T): CA 60.500 60.500 61.568 -1.068 RESID 36 (T): CB 68.000 68.000 69.555 -1.556 RESID 36 (T): H 8.310 8.310 7.733 0.577 RESID 37 (W): N 122.289 122.289 128.416 -6.127 RESID 37 (W): C 177.189 177.189 177.074 0.115 RESID 37 (W): CA 61.500 61.500 61.282 0.218 RESID 37 (W): CB 28.800 28.800 29.220 -0.419 RESID 37 (W): H 9.022 9.022 8.894 0.128 RESID 38 (D): N 117.370 117.370 114.993 2.377 RESID 38 (D): C 175.290 175.290 176.119 -0.829 RESID 38 (D): CA 55.400 55.400 55.326 0.074 RESID 38 (D): CB 41.100 41.100 40.816 0.284 RESID 38 (D): H 8.518 8.518 8.378 0.140 RESID 39 (Q): N 111.522 111.522 118.585 -7.063 RESID 39 (Q): C 173.099 173.099 174.149 -1.050 RESID 39 (Q): CA 54.500 54.500 54.964 -0.464 RESID 39 (Q): CB 28.900 28.900 31.567 -2.667 RESID 39 (Q): H 7.118 7.118 7.605 -0.487 RESID 40 (I): N 121.103 121.103 123.612 -2.509 RESID 40 (I): C 174.406 174.406 174.843 -0.437 RESID 40 (I): CA 58.900 58.900 59.881 -0.981 RESID 40 (I): CB 38.900 38.900 37.907 0.993 RESID 40 (I): H 8.422 8.422 7.965 0.457 RESID 41 (F): N 123.856 123.856 125.290 -1.434 RESID 41 (F): C 174.537 174.537 175.019 -0.482 RESID 41 (F): CA 55.900 55.900 57.991 -2.091 RESID 41 (F): CB 42.200 42.200 40.718 1.482 RESID 41 (F): H 9.222 9.222 8.068 1.154 RESID 42 (F): N 127.400 127.400 121.437 5.963 RESID 42 (F): C 173.021 173.021 174.714 -1.693 RESID 42 (F): CA 56.300 56.300 56.562 -0.263 RESID 42 (F): CB 42.300 42.300 39.800 2.501 RESID 42 (F): H 9.358 9.358 8.928 0.430 RESID 43 (W): N 129.616 129.616 126.776 2.840 RESID 43 (W): C 174.538 174.538 175.222 -0.684 RESID 43 (W): CA 61.600 61.600 58.832 2.768 RESID 43 (W): CB 38.200 38.200 30.597 7.603 RESID 43 (W): H 9.646 9.646 8.713 0.933 RESID 44 (I): N 121.402 121.402 126.386 -4.984 RESID 44 (I): C 175.738 175.738 174.731 1.007 RESID 44 (I): CA 57.600 57.600 59.494 -1.894 RESID 44 (I): CB 39.100 39.100 39.085 0.015 RESID 44 (I): H 7.838 7.838 7.589 0.249 RESID 45 (G): N 114.403 114.403 110.980 3.423 RESID 45 (G): C 175.519 175.519 174.006 1.513 RESID 45 (G): CA 46.500 46.500 44.110 2.390 RESID 45 (G): H 7.742 7.742 8.001 -0.259 RESID 46 (K): N 123.585 123.585 122.194 1.391 RESID 46 (K): C 177.790 177.790 178.665 -0.875 RESID 46 (K): CA 58.700 58.700 58.685 0.015 RESID 46 (K): CB 32.200 32.200 32.585 -0.385 RESID 46 (K): H 8.942 8.942 8.001 0.941 RESID 47 (G): N 107.819 107.819 107.668 0.151 RESID 47 (G): C 174.298 174.298 173.805 0.493 RESID 47 (G): CA 44.300 44.300 44.085 0.215 RESID 47 (G): H 8.670 8.670 7.695 0.975 RESID 48 (A): N 123.965 123.965 123.137 0.828 RESID 48 (A): C 177.189 177.189 177.892 -0.703 RESID 48 (A): CA 52.100 52.100 52.617 -0.517 RESID 48 (A): CB 19.000 19.000 19.305 -0.305 RESID 48 (A): H 7.230 7.230 7.000 0.230 RESID 49 (N): N 119.667 119.667 117.953 1.714 RESID 49 (N): C 175.797 175.797 176.792 -0.995 RESID 49 (N): CA 54.200 54.200 53.647 0.554 RESID 49 (N): CB 41.100 41.100 39.476 1.624 RESID 49 (N): H 8.526 8.526 8.560 -0.034 RESID 50 (E): N 112.272 112.272 122.024 -9.752 RESID 50 (E): C 178.128 178.128 178.818 -0.690 RESID 50 (E): CA 59.600 59.600 59.128 0.472 RESID 50 (E): CB 29.300 29.300 29.923 -0.623 RESID 50 (E): H 7.814 7.814 8.944 -1.130 RESID 51 (S): N 113.952 113.952 116.394 -2.442 RESID 51 (S): C 177.874 177.874 176.310 1.564 RESID 51 (S): CA 61.100 61.100 61.750 -0.650 RESID 51 (S): CB 60.900 60.900 63.013 -2.113 RESID 51 (S): H 8.342 8.342 8.163 0.179 RESID 52 (E): N 119.930 119.930 119.367 0.563 RESID 52 (E): C 178.827 178.827 177.459 1.368 RESID 52 (E): CA 57.900 57.900 58.416 -0.516 RESID 52 (E): CB 29.300 29.300 29.572 -0.272 RESID 52 (E): H 7.806 7.806 8.231 -0.425 RESID 53 (K): N 118.112 118.112 119.113 -1.001 RESID 53 (K): C 178.802 178.802 179.202 -0.400 RESID 53 (K): CA 60.000 60.000 58.693 1.307 RESID 53 (K): CB 32.200 32.200 32.752 -0.552 RESID 53 (K): H 7.670 7.670 7.546 0.124 RESID 54 (E): N 117.700 117.700 118.874 -1.174 RESID 54 (E): C 177.733 177.733 178.365 -0.632 RESID 54 (E): CA 58.200 58.200 58.497 -0.297 RESID 54 (E): CB 29.300 29.300 29.508 -0.208 RESID 54 (E): H 7.934 7.934 8.391 -0.457 RESID 55 (A): N 120.395 120.395 121.711 -1.316 RESID 55 (A): CA 52.200 52.200 50.713 1.487 RESID 55 (A): CB 17.200 17.200 17.708 -0.508 RESID 55 (A): H 7.238 7.238 7.638 -0.400 RESID 56 (A): C 177.526 177.526 177.959 -0.433 RESID 56 (A): CA 55.600 55.600 54.614 0.986 RESID 56 (A): CB 19.600 19.600 18.721 0.879 RESID 57 (A): N 117.753 117.753 118.797 -1.044 RESID 57 (A): C 180.072 180.072 178.591 1.481 RESID 57 (A): CA 55.200 55.200 53.206 1.994 RESID 57 (A): CB 17.400 17.400 18.788 -1.388 RESID 57 (A): H 7.990 7.990 8.274 -0.284 RESID 58 (E): N 118.444 118.444 118.224 0.220 RESID 58 (E): C 179.225 179.225 178.137 1.088 RESID 58 (E): CA 59.600 59.600 58.807 0.793 RESID 58 (E): CB 28.900 28.900 29.686 -0.786 RESID 58 (E): H 7.582 7.582 8.303 -0.721 RESID 59 (T): N 119.842 119.842 116.373 3.469 RESID 59 (T): C 175.781 175.781 176.076 -0.295 RESID 59 (T): CA 66.200 66.200 66.849 -0.649 RESID 59 (T): CB 67.600 67.600 68.202 -0.602 RESID 59 (T): H 8.422 8.422 7.655 0.767 RESID 60 (A): N 122.454 122.454 123.858 -1.404 RESID 60 (A): C 178.583 178.583 179.229 -0.646 RESID 60 (A): CA 55.200 55.200 54.809 0.391 RESID 60 (A): CB 18.100 18.100 17.486 0.614 RESID 60 (A): H 7.966 7.966 7.542 0.424 RESID 61 (Q): N 115.462 115.462 116.971 -1.509 RESID 61 (Q): C 178.101 178.101 177.872 0.229 RESID 61 (Q): CA 58.900 58.900 58.153 0.747 RESID 61 (Q): CB 28.100 28.100 28.287 -0.187 RESID 61 (Q): H 7.598 7.598 7.741 -0.143 RESID 62 (E): N 120.883 120.883 121.726 -0.843 RESID 62 (E): C 174.071 174.071 178.420 -4.349 RESID 62 (E): CA 54.100 54.100 59.009 -4.909 RESID 62 (E): CB 30.300 30.300 30.168 0.132 RESID 62 (E): H 7.910 7.910 8.050 -0.140 RESID 63 (Y): N 118.888 118.888 119.618 -0.730 RESID 63 (Y): C 177.874 177.874 175.530 2.344 RESID 63 (Y): CA 61.100 61.100 59.908 1.192 RESID 63 (Y): CB 39.500 39.500 38.663 0.838 RESID 63 (Y): H 8.182 8.182 8.097 0.085 RESID 64 (L): N 119.930 119.930 118.547 1.383 RESID 64 (L): C 178.536 178.536 177.524 1.012 RESID 64 (L): CA 57.900 57.900 55.052 2.848 RESID 64 (L): CB 38.900 38.900 42.547 -3.647 RESID 64 (L): H 7.806 7.806 7.258 0.548 RESID 65 (R): N 117.322 117.322 118.928 -1.606 RESID 65 (R): C 177.436 177.436 178.520 -1.084 RESID 65 (R): CA 58.600 58.600 58.758 -0.158 RESID 65 (R): CB 30.400 30.400 30.045 0.355 RESID 65 (R): H 8.054 8.054 7.687 0.367 RESID 66 (S): N 111.783 111.783 112.202 -0.419 RESID 66 (S): C 173.652 173.652 174.130 -0.478 RESID 66 (S): CA 58.900 58.900 59.466 -0.566 RESID 66 (S): CB 63.800 63.800 63.639 0.161 RESID 66 (S): H 7.550 7.550 7.726 -0.176 RESID 67 (H): N 124.135 124.135 122.573 1.562 RESID 67 (H): CA 55.700 55.700 55.511 0.189 RESID 67 (H): CB 29.200 29.200 30.520 -1.320 RESID 67 (H): H 7.134 7.134 7.383 -0.249 RESID 68 (P): C 178.101 178.101 177.431 0.670 RESID 68 (P): CA 58.900 58.900 63.540 -4.640 RESID 68 (P): CB 29.900 29.900 31.842 -1.942 RESID 69 (G): N 115.697 115.697 106.910 8.787 RESID 69 (G): C 176.641 176.641 174.379 2.262 RESID 69 (G): CA 45.000 45.000 44.612 0.388 RESID 69 (G): H 7.926 7.926 7.508 0.418 RESID 70 (S): N 115.440 115.440 114.349 1.091 RESID 70 (S): C 173.277 173.277 174.254 -0.977 RESID 70 (S): CA 58.300 58.300 58.770 -0.471 RESID 70 (S): CB 64.300 64.300 62.513 1.787 RESID 70 (S): H 8.030 8.030 7.838 0.192 RESID 71 (R): N 127.642 127.642 122.673 4.969 RESID 71 (R): C 175.849 175.849 175.664 0.185 RESID 71 (R): CA 53.900 53.900 54.573 -0.673 RESID 71 (R): CB 30.900 30.900 31.081 -0.181 RESID 71 (R): H 8.006 8.006 8.218 -0.212 RESID 72 (D): N 120.975 120.975 119.825 1.150 RESID 72 (D): C 176.087 176.087 177.038 -0.951 RESID 72 (D): CA 54.500 54.500 54.426 0.074 RESID 72 (D): CB 40.900 40.900 41.427 -0.527 RESID 72 (D): H 8.182 8.182 8.539 -0.357 RESID 73 (L): N 121.535 121.535 123.921 -2.386 RESID 73 (L): C 177.020 177.020 175.861 1.159 RESID 73 (L): CA 55.000 55.000 54.611 0.389 RESID 73 (L): CB 42.000 42.000 41.956 0.044 RESID 73 (L): H 8.014 8.014 8.342 -0.328 RESID 74 (D): N 120.525 120.525 117.857 2.668 RESID 74 (D): C 175.797 175.797 175.801 -0.004 RESID 74 (D): CA 54.200 54.200 53.142 1.058 RESID 74 (D): CB 41.000 41.000 41.167 -0.168 RESID 74 (D): H 8.134 8.134 7.931 0.203 RESID 75 (T): N 116.656 116.656 118.470 -1.814 RESID 75 (T): CA 59.700 59.700 61.182 -1.482 RESID 75 (T): CB 69.600 69.600 69.109 0.491 RESID 75 (T): H 7.814 7.814 7.574 0.240 RESID 76 (P): C 174.538 174.538 175.498 -0.960 RESID 76 (P): CA 63.500 63.500 63.333 0.168 RESID 76 (P): CB 32.600 32.600 31.648 0.952 RESID 77 (I): N 121.402 121.402 123.542 -2.140 RESID 77 (I): C 176.132 176.132 175.549 0.583 RESID 77 (I): CA 59.100 59.100 60.913 -1.813 RESID 77 (I): CB 39.000 39.000 39.218 -0.218 RESID 77 (I): H 7.838 7.838 8.161 -0.323 RESID 78 (I): N 130.292 130.292 126.197 4.095 RESID 78 (I): C 175.084 175.084 174.879 0.205 RESID 78 (I): CA 59.900 59.900 59.653 0.247 RESID 78 (I): CB 39.000 39.000 41.751 -2.751 RESID 78 (I): H 8.910 8.910 8.434 0.476 RESID 79 (V): N 129.237 129.237 124.299 4.938 RESID 79 (V): C 175.907 175.907 175.500 0.407 RESID 79 (V): CA 63.200 63.200 60.896 2.304 RESID 79 (V): CB 31.700 31.700 33.004 -1.304 RESID 79 (V): H 8.670 8.670 8.254 0.416 RESID 80 (V): N 128.354 128.354 127.495 0.859 RESID 80 (V): C 172.823 172.823 174.283 -1.460 RESID 80 (V): CA 59.400 59.400 61.496 -2.096 RESID 80 (V): CB 32.600 32.600 36.265 -3.665 RESID 80 (V): H 9.598 9.598 9.149 0.449 RESID 81 (K): N 123.077 123.077 122.909 0.168 RESID 81 (K): C 178.101 178.101 174.737 3.364 RESID 81 (K): CA 54.400 54.400 53.603 0.797 RESID 81 (K): CB 34.300 34.300 35.801 -1.501 RESID 81 (K): H 8.198 8.198 8.425 -0.227 RESID 82 (Q): N 121.436 121.436 123.867 -2.431 RESID 82 (Q): C 177.068 177.068 176.110 0.958 RESID 82 (Q): CA 56.200 56.200 57.228 -1.028 RESID 82 (Q): CB 29.400 29.400 28.668 0.732 RESID 82 (Q): H 7.910 7.910 8.326 -0.416 RESID 83 (G): N 110.688 110.688 114.351 -3.663 RESID 83 (G): C 173.348 173.348 174.137 -0.789 RESID 83 (G): CA 45.000 45.000 45.020 -0.020 RESID 83 (G): H 8.382 8.382 8.777 -0.395 RESID 84 (F): N 119.493 119.493 120.390 -0.897 RESID 84 (F): C 175.035 175.035 174.437 0.598 RESID 84 (F): CA 57.300 57.300 55.181 2.119 RESID 84 (F): CB 42.200 42.200 38.733 3.467 RESID 84 (F): H 7.910 7.910 7.479 0.431 RESID 85 (E): N 124.672 124.672 123.910 0.762 RESID 85 (E): CA 59.000 59.000 54.442 4.558 RESID 85 (E): CB 29.700 29.700 30.261 -0.561 RESID 85 (E): H 8.142 8.142 8.445 -0.303 RESID 87 (P): C 178.284 178.284 177.554 0.730 RESID 87 (P): CA 64.100 64.100 65.175 -1.075 RESID 87 (P): CB 31.100 31.100 31.863 -0.763 RESID 88 (T): N 106.959 106.959 109.139 -2.180 RESID 88 (T): C 174.182 174.182 176.549 -2.367 RESID 88 (T): CA 62.900 62.900 63.177 -0.277 RESID 88 (T): CB 68.000 68.000 68.810 -0.810 RESID 88 (T): H 7.110 7.110 7.876 -0.766 RESID 89 (F): N 118.766 118.766 121.987 -3.221 RESID 89 (F): C 175.468 175.468 176.948 -1.480 RESID 89 (F): CA 59.800 59.800 59.942 -0.142 RESID 89 (F): CB 40.700 40.700 38.613 2.087 RESID 89 (F): H 7.198 7.198 7.727 -0.529 RESID 90 (T): N 107.050 107.050 113.535 -6.485 RESID 90 (T): C 177.260 177.260 176.077 1.183 RESID 90 (T): CA 64.600 64.600 62.998 1.602 RESID 90 (T): CB 67.900 67.900 67.097 0.804 RESID 90 (T): H 7.446 7.446 7.647 -0.201 RESID 91 (G): N 106.738 106.738 109.051 -2.313 RESID 91 (G): C 174.422 174.422 175.098 -0.676 RESID 91 (G): CA 46.000 46.000 45.276 0.724 RESID 91 (G): H 7.646 7.646 7.804 -0.158 RESID 92 (W): N 117.500 117.500 120.775 -3.275 RESID 92 (W): C 174.209 174.209 176.547 -2.338 RESID 92 (W): CA 56.900 56.900 57.159 -0.259 RESID 92 (W): CB 29.400 29.400 29.761 -0.360 RESID 92 (W): H 6.790 6.790 7.177 -0.387 RESID 93 (F): N 119.092 119.092 116.191 2.901 RESID 93 (F): C 175.953 175.953 176.396 -0.443 RESID 93 (F): CA 56.700 56.700 58.441 -1.741 RESID 93 (F): CB 40.300 40.300 39.537 0.763 RESID 93 (F): H 7.750 7.750 7.482 0.268 RESID 94 (M): N 121.554 121.554 119.081 2.473 RESID 94 (M): C 175.738 175.738 176.138 -0.400 RESID 94 (M): CA 57.600 57.600 56.487 1.113 RESID 94 (M): CB 32.000 32.000 34.349 -2.349 RESID 94 (M): H 8.654 8.654 9.200 -0.546 RESID 95 (A): N 119.777 119.777 122.875 -3.098 RESID 95 (A): C 175.441 175.441 176.335 -0.894 RESID 95 (A): CA 51.300 51.300 50.873 0.427 RESID 95 (A): CB 20.700 20.700 18.183 2.517 RESID 95 (A): H 7.750 7.750 8.311 -0.561 RESID 96 (W): N 120.813 120.813 122.013 -1.200 RESID 96 (W): C 175.488 175.488 175.374 0.114 RESID 96 (W): CA 57.700 57.700 56.968 0.732 RESID 96 (W): CB 30.400 30.400 29.669 0.731 RESID 96 (W): H 8.254 8.254 8.022 0.232 RESID 97 (D): N 117.140 117.140 129.213 -12.073 RESID 97 (D): CA 53.700 53.700 51.088 2.612 RESID 97 (D): CB 39.600 39.600 42.729 -3.129 RESID 97 (D): H 8.958 8.958 8.583 0.375 RESID 98 (P): C 174.071 174.071 177.132 -3.061 RESID 98 (P): CA 63.100 63.100 64.861 -1.761 RESID 98 (P): CB 32.400 32.400 32.075 0.325 RESID 99 (L): N 118.888 118.888 115.101 3.787 RESID 99 (L): C 177.519 177.519 176.543 0.976 RESID 99 (L): CA 54.400 54.400 54.322 0.078 RESID 99 (L): CB 40.500 40.500 40.642 -0.143 RESID 99 (L): H 8.182 8.182 8.147 0.035 RESID 100 (C): N 118.788 118.788 116.662 2.126 RESID 100 (C): C 174.685 174.685 173.880 0.805 RESID 100 (C): CA 60.800 60.800 59.124 1.676 RESID 100 (C): CB 27.400 27.400 26.634 0.766 RESID 100 (C): H 6.862 6.862 7.610 -0.748 RESID 101 (W): N 117.558 117.558 121.854 -4.296 RESID 101 (W): C 176.478 176.478 174.814 1.664 RESID 101 (W): CA 54.400 54.400 56.221 -1.821 RESID 101 (W): CB 28.200 28.200 30.970 -2.770 RESID 101 (W): H 7.662 7.662 7.365 0.297 RESID 102 (S): N 115.626 115.626 115.849 -0.223 RESID 102 (S): C 174.303 174.303 172.927 1.376 RESID 102 (S): CA 58.900 58.900 57.686 1.214 RESID 102 (S): CB 63.700 63.700 64.701 -1.002 RESID 102 (S): H 7.734 7.734 8.042 -0.308 RESID 103 (D): N 121.936 121.936 119.806 2.130 RESID 103 (D): CA 54.400 54.400 55.088 -0.688 RESID 103 (D): CB 40.600 40.600 39.959 0.641 RESID 103 (D): H 8.254 8.254 8.683 -0.429 RESID 104 (R): N 120.567 120.567 118.479 2.088 RESID 104 (R): C 176.177 176.177 176.176 0.001 RESID 104 (R): CA 56.000 56.000 56.556 -0.556 RESID 104 (R): CB 30.300 30.300 30.866 -0.566 RESID 104 (R): H 7.910 7.910 8.019 -0.109 RESID 105 (K): N 121.805 121.805 119.010 2.795 RESID 105 (K): C 176.141 176.141 176.574 -0.433 RESID 105 (K): CA 56.100 56.100 56.738 -0.638 RESID 105 (K): CB 32.800 32.800 33.473 -0.673 RESID 105 (K): H 8.094 8.094 8.290 -0.196 RESID 106 (S): N 116.792 116.792 111.826 4.966 RESID 106 (S): C 172.841 172.841 172.790 0.051 RESID 106 (S): CA 57.900 57.900 58.887 -0.987 RESID 106 (S): CB 63.800 63.800 63.612 0.188 RESID 106 (S): H 8.030 8.030 8.097 -0.067 N HA C CA CB H RESID 3 (L): 4.465 ----- -1.187 -1.165 -0.193 0.514 RESID 4 (F): -1.279 ----- 0.735 -1.892 1.114 0.369 RESID 5 (E): 3.681 ----- 0.220 2.159 -4.728 0.733 RESID 6 (C): 2.815 ----- 0.915 -0.622 -0.728 -0.460 RESID 7 (S): -0.572 ----- 0.743 0.727 -1.562 -0.857 RESID 8 (N): 6.837 ----- 4.040 2.909 -1.544 -0.620 RESID 9 (K): 2.474 ----- 0.288 2.325 -0.892 -0.007 RESID 10 (T): -8.224 ----- 1.192 0.836 2.898 0.052 RESID 11 (G): -2.180 ----- -0.498 0.175 ----- 0.174 RESID 12 (R): -0.120 ----- -3.023 -2.114 2.760 -0.564 RESID 13 (F): 0.002 ----- 0.227 3.065 1.976 0.570 RESID 14 (L): 5.827 ----- -1.207 -0.042 2.402 0.422 RESID 15 (A): -3.993 ----- 0.325 -1.109 -1.572 0.125 RESID 16 (T): 1.902 ----- -0.862 -0.370 1.399 0.402 RESID 17 (E): 4.723 ----- 0.145 1.593 -1.214 0.824 RESID 18 (I): 10.011 ----- 0.885 -0.922 -1.783 0.719 RESID 19 (V): 11.508 ----- 0.696 0.675 1.238 0.394 RESID 20 (D): 3.273 ----- 0.127 -0.221 -2.889 0.847 RESID 21 (F): -9.123 ----- -0.279 -1.519 1.302 -2.103 RESID 22 (T): -2.412 ----- 0.580 -0.885 ----- 1.228 RESID 23 (Q): 0.010 ----- -0.619 -0.440 -1.502 0.545 RESID 24 (D): -4.950 ----- -2.252 -0.890 -0.019 -1.127 RESID 25 (D): -1.315 ----- 0.158 -0.452 -0.076 -0.399 RESID 26 (L): -0.090 ----- 0.878 1.266 -0.033 1.039 RESID 27 (D): 2.956 ----- 0.304 0.841 1.075 -0.255 RESID 28 (E): 4.255 ----- -0.195 -2.643 3.461 -0.653 RESID 29 (N): 3.483 ----- 0.586 4.856 -0.464 -0.316 RESID 30 (D): 7.641 ----- 2.252 -1.195 -2.942 0.583 RESID 31 (V): 1.983 ----- 1.160 0.709 -0.382 -0.327 RESID 32 (Y): 0.475 ----- -1.361 0.103 ----- -0.127 RESID 33 (L): 3.129 ----- -0.282 -0.469 1.706 0.762 RESID 34 (L): 2.725 ----- -1.029 -0.402 3.128 1.136 RESID 35 (D): -0.362 ----- 2.066 -0.341 0.724 1.851 RESID 36 (T): -0.516 ----- -0.436 -1.068 -1.556 0.577 RESID 37 (W): -6.127 ----- 0.115 0.218 -0.419 0.128 RESID 38 (D): 2.377 ----- -0.829 0.074 0.284 0.140 RESID 39 (Q): -7.063 ----- -1.050 -0.464 -2.667 -0.487 RESID 40 (I): -2.509 ----- -0.437 -0.981 0.993 0.457 RESID 41 (F): -1.434 ----- -0.482 -2.091 1.482 1.154 RESID 42 (F): 5.963 ----- -1.693 -0.263 2.501 0.430 RESID 43 (W): 2.840 ----- -0.684 2.768 7.603 0.933 RESID 44 (I): -4.984 ----- 1.007 -1.894 0.015 0.249 RESID 45 (G): 3.423 ----- 1.513 2.390 ----- -0.259 RESID 46 (K): 1.391 ----- -0.875 0.015 -0.385 0.941 RESID 47 (G): 0.151 ----- 0.493 0.215 ----- 0.975 RESID 48 (A): 0.828 ----- -0.703 -0.517 -0.305 0.230 RESID 49 (N): 1.714 ----- -0.995 0.554 1.624 -0.034 RESID 50 (E): -9.752 ----- -0.690 0.472 -0.623 -1.130 RESID 51 (S): -2.442 ----- 1.564 -0.650 -2.113 0.179 RESID 52 (E): 0.563 ----- 1.368 -0.516 -0.272 -0.425 RESID 53 (K): -1.001 ----- -0.400 1.307 -0.552 0.124 RESID 54 (E): -1.174 ----- -0.632 -0.297 -0.208 -0.457 RESID 55 (A): -1.316 ----- ----- 1.487 -0.508 -0.400 RESID 56 (A): ----- ----- -0.433 0.986 0.879 ----- RESID 57 (A): -1.044 ----- 1.481 1.994 -1.388 -0.284 RESID 58 (E): 0.220 ----- 1.088 0.793 -0.786 -0.721 RESID 59 (T): 3.469 ----- -0.295 -0.649 -0.602 0.767 RESID 60 (A): -1.404 ----- -0.646 0.391 0.614 0.424 RESID 61 (Q): -1.509 ----- 0.229 0.747 -0.187 -0.143 RESID 62 (E): -0.843 ----- -4.349 -4.909 0.132 -0.140 RESID 63 (Y): -0.730 ----- 2.344 1.192 0.838 0.085 RESID 64 (L): 1.383 ----- 1.012 2.848 -3.647 0.548 RESID 65 (R): -1.606 ----- -1.084 -0.158 0.355 0.367 RESID 66 (S): -0.419 ----- -0.478 -0.566 0.161 -0.176 RESID 67 (H): 1.562 ----- ----- 0.189 -1.320 -0.249 RESID 68 (P): ----- ----- 0.670 -4.640 -1.942 ----- RESID 69 (G): 8.787 ----- 2.262 0.388 ----- 0.418 RESID 70 (S): 1.091 ----- -0.977 -0.471 1.787 0.192 RESID 71 (R): 4.969 ----- 0.185 -0.673 -0.181 -0.212 RESID 72 (D): 1.150 ----- -0.951 0.074 -0.527 -0.357 RESID 73 (L): -2.386 ----- 1.159 0.389 0.044 -0.328 RESID 74 (D): 2.668 ----- -0.004 1.058 -0.168 0.203 RESID 75 (T): -1.814 ----- ----- -1.482 0.491 0.240 RESID 76 (P): ----- ----- -0.960 0.168 0.952 ----- RESID 77 (I): -2.140 ----- 0.583 -1.813 -0.218 -0.323 RESID 78 (I): 4.095 ----- 0.205 0.247 -2.751 0.476 RESID 79 (V): 4.938 ----- 0.407 2.304 -1.304 0.416 RESID 80 (V): 0.859 ----- -1.460 -2.096 -3.665 0.449 RESID 81 (K): 0.168 ----- 3.364 0.797 -1.501 -0.227 RESID 82 (Q): -2.431 ----- 0.958 -1.028 0.732 -0.416 RESID 83 (G): -3.663 ----- -0.789 -0.020 ----- -0.395 RESID 84 (F): -0.897 ----- 0.598 2.119 3.467 0.431 RESID 85 (E): 0.762 ----- ----- 4.558 -0.561 -0.303 RESID 87 (P): ----- ----- 0.730 -1.075 -0.763 ----- RESID 88 (T): -2.180 ----- -2.367 -0.277 -0.810 -0.766 RESID 89 (F): -3.221 ----- -1.480 -0.142 2.087 -0.529 RESID 90 (T): -6.485 ----- 1.183 1.602 0.804 -0.201 RESID 91 (G): -2.313 ----- -0.676 0.724 ----- -0.158 RESID 92 (W): -3.275 ----- -2.338 -0.259 -0.360 -0.387 RESID 93 (F): 2.901 ----- -0.443 -1.741 0.763 0.268 RESID 94 (M): 2.473 ----- -0.400 1.113 -2.349 -0.546 RESID 95 (A): -3.098 ----- -0.894 0.427 2.517 -0.561 RESID 96 (W): -1.200 ----- 0.114 0.732 0.731 0.232 RESID 97 (D): -12.073 ----- ----- 2.612 -3.129 0.375 RESID 98 (P): ----- ----- -3.061 -1.761 0.325 ----- RESID 99 (L): 3.787 ----- 0.976 0.078 -0.143 0.035 RESID 100 (C): 2.126 ----- 0.805 1.676 0.766 -0.748 RESID 101 (W): -4.296 ----- 1.664 -1.821 -2.770 0.297 RESID 102 (S): -0.223 ----- 1.376 1.214 -1.002 -0.308 RESID 103 (D): 2.130 ----- ----- -0.688 0.641 -0.429 RESID 104 (R): 2.088 ----- 0.001 -0.556 -0.566 -0.109 RESID 105 (K): 2.795 ----- -0.433 -0.638 -0.673 -0.196 RESID 106 (S): 4.966 ----- 0.051 -0.987 0.188 -0.067 DATA CS_STAT_INFO N RMS: 3.982 ppm Count: 99 Average Difference: -0.266 +/- 3.994 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.304 ppm Count: 98 Average Difference: 0.015 +/- 1.310 ppm DATA CS_STAT_INFO CA RMS: 1.547 ppm Count: 104 Average Difference: -0.076 +/- 1.553 ppm DATA CS_STAT_INFO CB RMS: 1.788 ppm Count: 96 Average Difference: 0.081 +/- 1.796 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 99 Average Difference: -0.055 +/- 0.591 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (R): N 117.187 117.187 123.468 -6.281 RESID 2 (R): C 172.315 172.315 175.187 -2.872 RESID 2 (R): CA 55.100 55.100 55.679 -0.579 RESID 2 (R): CB 29.000 29.000 30.378 -1.377 RESID 2 (R): H 7.766 7.766 8.123 -0.357 RESID 3 (L): N 125.426 125.426 120.887 4.539 RESID 3 (L): C 173.996 173.996 175.150 -1.154 RESID 3 (L): CA 52.600 52.600 54.880 -2.280 RESID 3 (L): CB 45.100 45.100 46.175 -1.075 RESID 3 (L): H 8.246 8.246 8.210 0.036 RESID 4 (F): N 122.682 122.682 123.033 -0.351 RESID 4 (F): C 175.512 175.512 174.442 1.070 RESID 4 (F): CA 55.700 55.700 57.704 -2.004 RESID 4 (F): CB 41.800 41.800 40.288 1.512 RESID 4 (F): H 9.390 9.390 9.010 0.380 RESID 5 (E): N 125.826 125.826 123.535 2.291 RESID 5 (E): C 175.679 175.679 175.699 -0.020 RESID 5 (E): CA 56.400 56.400 53.852 2.548 RESID 5 (E): CB 29.400 29.400 33.190 -3.790 RESID 5 (E): H 9.190 9.190 8.521 0.669 RESID 6 (C): N 121.540 121.540 119.652 1.888 RESID 6 (C): C 175.738 175.738 174.326 1.412 RESID 6 (C): CA 56.100 56.100 57.744 -1.644 RESID 6 (C): CB 28.200 28.200 29.980 -1.780 RESID 6 (C): H 8.158 8.158 8.856 -0.698 RESID 7 (S): N 116.299 116.299 116.356 -0.057 RESID 7 (S): C 173.277 173.277 173.081 0.196 RESID 7 (S): CA 58.300 58.300 56.959 1.341 RESID 7 (S): CB 64.300 64.300 65.019 -0.719 RESID 7 (S): H 7.734 7.734 8.471 -0.737 RESID 8 (N): N 127.642 127.642 123.696 3.946 RESID 8 (N): C 177.812 177.812 175.275 2.537 RESID 8 (N): CA 55.900 55.900 54.014 1.885 RESID 8 (N): CB 39.200 39.200 39.763 -0.563 RESID 8 (N): H 8.006 8.006 8.528 -0.522 RESID 9 (K): N 122.472 122.472 120.205 2.267 RESID 9 (K): C 177.932 177.932 177.284 0.648 RESID 9 (K): CA 59.300 59.300 56.967 2.333 RESID 9 (K): CB 32.400 32.400 32.852 -0.452 RESID 9 (K): H 8.350 8.350 7.845 0.505 RESID 10 (T): N 109.478 109.478 114.350 -4.872 RESID 10 (T): C 175.241 175.241 174.738 0.503 RESID 10 (T): CA 62.400 62.400 62.248 0.152 RESID 10 (T): CB 69.700 69.700 68.874 0.826 RESID 10 (T): H 8.486 8.486 8.420 0.066 RESID 11 (G): N 110.146 110.146 108.830 1.316 RESID 11 (G): C 172.717 172.717 174.277 -1.560 RESID 11 (G): CA 44.700 44.700 44.215 0.485 RESID 11 (G): H 8.014 8.014 7.522 0.492 RESID 12 (R): N 117.911 117.911 117.282 0.629 RESID 12 (R): C 173.660 173.660 175.959 -2.299 RESID 12 (R): CA 53.800 53.800 55.556 -1.756 RESID 12 (R): CB 32.400 32.400 29.681 2.719 RESID 12 (R): H 7.342 7.342 8.049 -0.707 RESID 13 (F): N 122.082 122.082 120.667 1.415 RESID 13 (F): C 174.525 174.525 174.064 0.461 RESID 13 (F): CA 58.700 58.700 56.160 2.539 RESID 13 (F): CB 38.900 38.900 36.766 2.134 RESID 13 (F): H 8.462 8.462 7.864 0.598 RESID 14 (L): N 129.559 129.559 123.494 6.065 RESID 14 (L): C 174.071 174.071 175.295 -1.224 RESID 14 (L): CA 54.100 54.100 53.970 0.130 RESID 14 (L): CB 45.500 45.500 44.035 1.465 RESID 14 (L): H 8.054 8.054 7.962 0.092 RESID 15 (A): N 126.873 126.873 130.760 -3.887 RESID 15 (A): C 176.826 176.826 175.865 0.961 RESID 15 (A): CA 49.900 49.900 50.871 -0.971 RESID 15 (A): CB 20.300 20.300 22.289 -1.989 RESID 15 (A): H 8.190 8.190 8.350 -0.160 RESID 16 (T): N 120.557 120.557 118.109 2.448 RESID 16 (T): C 173.449 173.449 174.305 -0.856 RESID 16 (T): CA 61.500 61.500 61.829 -0.329 RESID 16 (T): CB 70.500 70.500 68.926 1.574 RESID 16 (T): H 9.014 9.014 8.593 0.421 RESID 17 (E): N 129.862 129.862 128.589 1.273 RESID 17 (E): C 175.703 175.703 176.177 -0.474 RESID 17 (E): CA 56.900 56.900 55.638 1.262 RESID 17 (E): CB 29.200 29.200 29.425 -0.225 RESID 17 (E): H 9.118 9.118 8.185 0.933 RESID 18 (I): N 128.992 128.992 119.411 9.581 RESID 18 (I): C 175.994 175.994 175.702 0.292 RESID 18 (I): CA 59.600 59.600 60.774 -1.174 RESID 18 (I): CB 37.300 37.300 38.746 -1.446 RESID 18 (I): H 8.686 8.686 7.996 0.690 RESID 19 (V): N 127.812 127.812 118.435 9.377 RESID 19 (V): C 175.611 175.611 175.996 -0.385 RESID 19 (V): CA 62.700 62.700 62.663 0.038 RESID 19 (V): CB 32.000 32.000 31.276 0.724 RESID 19 (V): H 8.422 8.422 8.127 0.295 RESID 20 (D): N 123.008 123.008 120.627 2.381 RESID 20 (D): C 175.669 175.669 176.035 -0.366 RESID 20 (D): CA 54.900 54.900 54.376 0.525 RESID 20 (D): CB 38.500 38.500 41.916 -3.416 RESID 20 (D): H 8.894 8.894 8.442 0.452 RESID 21 (F): N 112.724 112.724 119.270 -6.546 RESID 21 (F): C 174.706 174.706 175.438 -0.732 RESID 21 (F): CA 56.200 56.200 56.035 0.165 RESID 21 (F): CB 41.000 41.000 39.788 1.212 RESID 21 (F): H 6.261 6.261 8.528 -2.267 RESID 22 (T): N 112.022 112.022 115.649 -3.627 RESID 22 (T): C 175.111 175.111 174.634 0.477 RESID 22 (T): CA 60.100 60.100 60.887 -0.787 RESID 22 (T): H 9.422 9.422 8.493 0.929 RESID 23 (Q): N 122.305 122.305 121.853 0.452 RESID 23 (Q): C 176.564 176.564 177.339 -0.775 RESID 23 (Q): CA 58.600 58.600 59.151 -0.551 RESID 23 (Q): CB 26.900 26.900 28.513 -1.613 RESID 23 (Q): H 9.470 9.470 8.736 0.734 RESID 24 (D): N 114.251 114.251 118.011 -3.760 RESID 24 (D): C 174.839 174.839 177.100 -2.261 RESID 24 (D): CA 55.700 55.700 56.023 -0.322 RESID 24 (D): CB 40.500 40.500 40.414 0.086 RESID 24 (D): H 7.534 7.534 8.376 -0.842 RESID 25 (D): N 116.046 116.046 118.299 -2.253 RESID 25 (D): C 176.087 176.087 175.455 0.632 RESID 25 (D): CA 54.500 54.500 54.056 0.444 RESID 25 (D): CB 40.600 40.600 40.721 -0.121 RESID 25 (D): H 7.454 7.454 7.999 -0.545 RESID 26 (L): N 121.535 121.535 122.186 -0.651 RESID 26 (L): C 176.343 176.343 175.305 1.038 RESID 26 (L): CA 55.000 55.000 54.280 0.720 RESID 26 (L): CB 41.300 41.300 43.496 -2.196 RESID 26 (L): H 8.014 8.014 7.409 0.605 RESID 27 (D): N 127.804 127.804 124.342 3.462 RESID 27 (D): C 176.947 176.947 176.337 0.610 RESID 27 (D): CA 54.000 54.000 52.908 1.092 RESID 27 (D): CB 43.400 43.400 42.469 0.931 RESID 27 (D): H 8.326 8.326 8.717 -0.391 RESID 28 (E): N 123.641 123.641 121.718 1.923 RESID 28 (E): C 176.141 176.141 176.403 -0.262 RESID 28 (E): CA 54.500 54.500 57.675 -3.175 RESID 28 (E): CB 32.700 32.700 29.456 3.244 RESID 28 (E): H 8.278 8.278 8.937 -0.659 RESID 29 (N): N 120.901 120.901 116.104 4.797 RESID 29 (N): C 174.383 174.383 174.391 -0.008 RESID 29 (N): CA 57.300 57.300 53.441 3.859 RESID 29 (N): CB 38.300 38.300 38.398 -0.098 RESID 29 (N): H 8.022 8.022 8.163 -0.141 RESID 30 (D): N 125.016 125.016 118.723 6.293 RESID 30 (D): C 175.679 175.679 173.990 1.689 RESID 30 (D): CA 52.300 52.300 53.329 -1.029 RESID 30 (D): CB 41.000 41.000 44.110 -3.110 RESID 30 (D): H 8.142 8.142 7.529 0.613 RESID 31 (V): N 121.540 121.540 120.427 1.113 RESID 31 (V): C 175.675 175.675 174.859 0.816 RESID 31 (V): CA 62.000 62.000 61.215 0.785 RESID 31 (V): CB 32.800 32.800 32.840 -0.040 RESID 31 (V): H 8.158 8.158 8.459 -0.301 RESID 32 (Y): N 126.116 126.116 125.573 0.543 RESID 32 (Y): C 173.449 173.449 174.884 -1.435 RESID 32 (Y): CA 56.000 56.000 56.379 -0.379 RESID 32 (Y): H 8.294 8.294 8.238 0.056 RESID 33 (L): N 121.235 121.235 114.758 6.477 RESID 33 (L): C 174.948 174.948 174.732 0.216 RESID 33 (L): CA 53.300 53.300 52.657 0.643 RESID 33 (L): CB 45.700 45.700 44.428 1.272 RESID 33 (L): H 9.142 9.142 8.121 1.021 RESID 34 (L): N 127.452 127.452 120.017 7.435 RESID 34 (L): C 174.084 174.084 176.604 -2.520 RESID 34 (L): CA 53.200 53.200 54.830 -1.630 RESID 34 (L): CB 44.700 44.700 42.856 1.843 RESID 34 (L): H 9.686 9.686 8.062 1.624 RESID 35 (D): N 126.977 126.977 123.532 3.445 RESID 35 (D): C 177.009 177.009 175.611 1.398 RESID 35 (D): CA 52.600 52.600 52.779 -0.179 RESID 35 (D): CB 41.400 41.400 41.147 0.253 RESID 35 (D): H 9.446 9.446 8.245 1.201 RESID 36 (T): N 118.735 118.735 115.104 3.631 RESID 36 (T): C 175.252 175.252 175.288 -0.036 RESID 36 (T): CA 60.500 60.500 61.233 -0.733 RESID 36 (T): CB 68.000 68.000 69.911 -1.911 RESID 36 (T): H 8.310 8.310 7.837 0.473 RESID 37 (W): N 122.289 122.289 124.568 -2.279 RESID 37 (W): C 177.189 177.189 176.653 0.536 RESID 37 (W): CA 61.500 61.500 59.892 1.608 RESID 37 (W): CB 28.800 28.800 29.724 -0.924 RESID 37 (W): H 9.022 9.022 8.778 0.244 RESID 38 (D): N 117.370 117.370 115.755 1.615 RESID 38 (D): C 175.290 175.290 176.083 -0.793 RESID 38 (D): CA 55.400 55.400 54.670 0.730 RESID 38 (D): CB 41.100 41.100 41.230 -0.130 RESID 38 (D): H 8.518 8.518 8.124 0.394 RESID 39 (Q): N 111.522 111.522 119.571 -8.049 RESID 39 (Q): C 173.099 173.099 174.585 -1.486 RESID 39 (Q): CA 54.500 54.500 55.105 -0.605 RESID 39 (Q): CB 28.900 28.900 31.275 -2.375 RESID 39 (Q): H 7.118 7.118 7.562 -0.444 RESID 40 (I): N 121.103 121.103 127.122 -6.019 RESID 40 (I): C 174.406 174.406 174.876 -0.470 RESID 40 (I): CA 58.900 58.900 61.446 -2.546 RESID 40 (I): CB 38.900 38.900 38.715 0.185 RESID 40 (I): H 8.422 8.422 7.981 0.441 RESID 41 (F): N 123.856 123.856 126.717 -2.861 RESID 41 (F): C 174.537 174.537 175.626 -1.089 RESID 41 (F): CA 55.900 55.900 57.004 -1.104 RESID 41 (F): CB 42.200 42.200 41.518 0.682 RESID 41 (F): H 9.222 9.222 8.535 0.687 RESID 42 (F): N 127.400 127.400 118.771 8.629 RESID 42 (F): C 173.021 173.021 174.040 -1.019 RESID 42 (F): CA 56.300 56.300 58.031 -1.731 RESID 42 (F): CB 42.300 42.300 41.008 1.292 RESID 42 (F): H 9.358 9.358 8.905 0.453 RESID 43 (W): N 129.616 129.616 128.109 1.507 RESID 43 (W): C 174.538 174.538 174.993 -0.455 RESID 43 (W): CA 61.600 61.600 56.321 5.279 RESID 43 (W): CB 38.200 38.200 29.938 8.262 RESID 43 (W): H 9.646 9.646 9.091 0.555 RESID 44 (I): N 121.402 121.402 129.565 -8.163 RESID 44 (I): C 175.738 175.738 174.659 1.079 RESID 44 (I): CA 57.600 57.600 60.146 -2.546 RESID 44 (I): CB 39.100 39.100 38.867 0.233 RESID 44 (I): H 7.838 7.838 7.599 0.239 RESID 45 (G): N 114.403 114.403 112.048 2.355 RESID 45 (G): C 175.519 175.519 173.688 1.831 RESID 45 (G): CA 46.500 46.500 43.962 2.538 RESID 45 (G): H 7.742 7.742 7.675 0.067 RESID 46 (K): N 123.585 123.585 120.149 3.436 RESID 46 (K): C 177.790 177.790 178.893 -1.103 RESID 46 (K): CA 58.700 58.700 59.120 -0.420 RESID 46 (K): CB 32.200 32.200 32.680 -0.480 RESID 46 (K): H 8.942 8.942 7.994 0.948 RESID 47 (G): N 107.819 107.819 105.609 2.210 RESID 47 (G): C 174.298 174.298 174.050 0.248 RESID 47 (G): CA 44.300 44.300 43.963 0.337 RESID 47 (G): H 8.670 8.670 7.599 1.071 RESID 48 (A): N 123.965 123.965 123.499 0.466 RESID 48 (A): C 177.189 177.189 177.231 -0.042 RESID 48 (A): CA 52.100 52.100 51.908 0.191 RESID 48 (A): CB 19.000 19.000 19.733 -0.733 RESID 48 (A): H 7.230 7.230 7.344 -0.114 RESID 49 (N): N 119.667 119.667 122.036 -2.369 RESID 49 (N): C 175.797 175.797 176.436 -0.639 RESID 49 (N): CA 54.200 54.200 54.356 -0.156 RESID 49 (N): CB 41.100 41.100 39.199 1.901 RESID 49 (N): H 8.526 8.526 8.684 -0.158 RESID 50 (E): N 112.272 112.272 124.328 -12.056 RESID 50 (E): C 178.128 178.128 177.875 0.253 RESID 50 (E): CA 59.600 59.600 58.904 0.696 RESID 50 (E): CB 29.300 29.300 29.572 -0.272 RESID 50 (E): H 7.814 7.814 8.839 -1.025 RESID 51 (S): N 113.952 113.952 115.727 -1.775 RESID 51 (S): C 177.874 177.874 176.443 1.431 RESID 51 (S): CA 61.100 61.100 61.257 -0.157 RESID 51 (S): CB 60.900 60.900 63.253 -2.353 RESID 51 (S): H 8.342 8.342 7.918 0.424 RESID 52 (E): N 119.930 119.930 120.494 -0.564 RESID 52 (E): C 178.827 178.827 177.340 1.487 RESID 52 (E): CA 57.900 57.900 58.686 -0.786 RESID 52 (E): CB 29.300 29.300 29.588 -0.288 RESID 52 (E): H 7.806 7.806 7.772 0.034 RESID 53 (K): N 118.112 118.112 118.137 -0.025 RESID 53 (K): C 178.802 178.802 179.291 -0.489 RESID 53 (K): CA 60.000 60.000 58.736 1.264 RESID 53 (K): CB 32.200 32.200 32.691 -0.491 RESID 53 (K): H 7.670 7.670 7.394 0.276 RESID 54 (E): N 117.700 117.700 119.585 -1.885 RESID 54 (E): C 177.733 177.733 176.488 1.245 RESID 54 (E): CA 58.200 58.200 58.203 -0.003 RESID 54 (E): CB 29.300 29.300 30.143 -0.843 RESID 54 (E): H 7.934 7.934 8.319 -0.385 RESID 55 (A): N 120.395 120.395 120.921 -0.526 RESID 55 (A): CA 52.200 52.200 50.657 1.543 RESID 55 (A): CB 17.200 17.200 17.941 -0.741 RESID 55 (A): H 7.238 7.238 7.396 -0.158 RESID 56 (A): C 177.526 177.526 177.514 0.012 RESID 56 (A): CA 55.600 55.600 53.158 2.442 RESID 56 (A): CB 19.600 19.600 18.995 0.605 RESID 57 (A): N 117.753 117.753 119.944 -2.191 RESID 57 (A): C 180.072 180.072 179.046 1.026 RESID 57 (A): CA 55.200 55.200 53.615 1.585 RESID 57 (A): CB 17.400 17.400 18.934 -1.534 RESID 57 (A): H 7.990 7.990 8.070 -0.080 RESID 58 (E): N 118.444 118.444 117.032 1.412 RESID 58 (E): C 179.225 179.225 177.781 1.444 RESID 58 (E): CA 59.600 59.600 58.947 0.653 RESID 58 (E): CB 28.900 28.900 29.514 -0.614 RESID 58 (E): H 7.582 7.582 8.603 -1.021 RESID 59 (T): N 119.842 119.842 114.698 5.144 RESID 59 (T): C 175.781 175.781 175.598 0.183 RESID 59 (T): CA 66.200 66.200 63.555 2.645 RESID 59 (T): CB 67.600 67.600 68.412 -0.812 RESID 59 (T): H 8.422 8.422 7.700 0.722 RESID 60 (A): N 122.454 122.454 125.833 -3.379 RESID 60 (A): C 178.583 178.583 179.329 -0.746 RESID 60 (A): CA 55.200 55.200 54.938 0.262 RESID 60 (A): CB 18.100 18.100 18.598 -0.497 RESID 60 (A): H 7.966 7.966 7.937 0.029 RESID 61 (Q): N 115.462 115.462 117.385 -1.923 RESID 61 (Q): C 178.101 178.101 178.081 0.020 RESID 61 (Q): CA 58.900 58.900 58.611 0.290 RESID 61 (Q): CB 28.100 28.100 28.175 -0.075 RESID 61 (Q): H 7.598 7.598 7.796 -0.198 RESID 62 (E): N 120.883 120.883 119.870 1.013 RESID 62 (E): C 174.071 174.071 178.682 -4.611 RESID 62 (E): CA 54.100 54.100 59.436 -5.336 RESID 62 (E): CB 30.300 30.300 29.650 0.650 RESID 62 (E): H 7.910 7.910 7.823 0.087 RESID 63 (Y): N 118.888 118.888 120.337 -1.449 RESID 63 (Y): C 177.874 177.874 177.786 0.088 RESID 63 (Y): CA 61.100 61.100 61.635 -0.535 RESID 63 (Y): CB 39.500 39.500 38.638 0.862 RESID 63 (Y): H 8.182 8.182 7.553 0.629 RESID 64 (L): N 119.930 119.930 119.205 0.725 RESID 64 (L): C 178.536 178.536 179.398 -0.862 RESID 64 (L): CA 57.900 57.900 57.892 0.008 RESID 64 (L): CB 38.900 38.900 41.866 -2.966 RESID 64 (L): H 7.806 7.806 7.749 0.057 RESID 65 (R): N 117.322 117.322 119.073 -1.751 RESID 65 (R): C 177.436 177.436 178.020 -0.584 RESID 65 (R): CA 58.600 58.600 58.932 -0.332 RESID 65 (R): CB 30.400 30.400 30.037 0.363 RESID 65 (R): H 8.054 8.054 8.110 -0.056 RESID 66 (S): N 111.783 111.783 112.123 -0.340 RESID 66 (S): C 173.652 173.652 174.144 -0.492 RESID 66 (S): CA 58.900 58.900 58.432 0.468 RESID 66 (S): CB 63.800 63.800 63.433 0.367 RESID 66 (S): H 7.550 7.550 7.575 -0.025 RESID 67 (H): N 124.135 124.135 123.395 0.740 RESID 67 (H): CA 55.700 55.700 55.208 0.492 RESID 67 (H): CB 29.200 29.200 30.568 -1.368 RESID 67 (H): H 7.134 7.134 7.711 -0.577 RESID 68 (P): C 178.101 178.101 177.321 0.780 RESID 68 (P): CA 58.900 58.900 64.121 -5.221 RESID 68 (P): CB 29.900 29.900 31.703 -1.803 RESID 69 (G): N 115.697 115.697 104.337 11.360 RESID 69 (G): C 176.641 176.641 174.401 2.240 RESID 69 (G): CA 45.000 45.000 44.869 0.131 RESID 69 (G): H 7.926 7.926 7.882 0.044 RESID 70 (S): N 115.440 115.440 113.765 1.675 RESID 70 (S): C 173.277 173.277 174.344 -1.067 RESID 70 (S): CA 58.300 58.300 57.900 0.400 RESID 70 (S): CB 64.300 64.300 62.363 1.937 RESID 70 (S): H 8.030 8.030 7.723 0.307 RESID 71 (R): N 127.642 127.642 120.632 7.010 RESID 71 (R): C 175.849 175.849 175.942 -0.093 RESID 71 (R): CA 53.900 53.900 55.298 -1.398 RESID 71 (R): CB 30.900 30.900 30.738 0.162 RESID 71 (R): H 8.006 8.006 8.040 -0.034 RESID 72 (D): N 120.975 120.975 119.270 1.705 RESID 72 (D): C 176.087 176.087 176.299 -0.212 RESID 72 (D): CA 54.500 54.500 54.340 0.160 RESID 72 (D): CB 40.900 40.900 41.619 -0.719 RESID 72 (D): H 8.182 8.182 8.586 -0.404 RESID 73 (L): N 121.535 121.535 124.125 -2.590 RESID 73 (L): C 177.020 177.020 176.464 0.556 RESID 73 (L): CA 55.000 55.000 54.310 0.690 RESID 73 (L): CB 42.000 42.000 41.017 0.982 RESID 73 (L): H 8.014 8.014 8.463 -0.449 RESID 74 (D): N 120.525 120.525 118.636 1.889 RESID 74 (D): C 175.797 175.797 175.455 0.342 RESID 74 (D): CA 54.200 54.200 53.488 0.712 RESID 74 (D): CB 41.000 41.000 41.886 -0.887 RESID 74 (D): H 8.134 8.134 7.774 0.360 RESID 75 (T): N 116.656 116.656 118.553 -1.897 RESID 75 (T): CA 59.700 59.700 61.849 -2.149 RESID 75 (T): CB 69.600 69.600 69.164 0.436 RESID 75 (T): H 7.814 7.814 7.656 0.158 RESID 76 (P): C 174.538 174.538 175.248 -0.710 RESID 76 (P): CA 63.500 63.500 62.426 1.074 RESID 76 (P): CB 32.600 32.600 32.678 -0.078 RESID 77 (I): N 121.402 121.402 120.495 0.907 RESID 77 (I): C 176.132 176.132 175.337 0.795 RESID 77 (I): CA 59.100 59.100 60.214 -1.114 RESID 77 (I): CB 39.000 39.000 39.873 -0.873 RESID 77 (I): H 7.838 7.838 8.129 -0.291 RESID 78 (I): N 130.292 130.292 128.455 1.837 RESID 78 (I): C 175.084 175.084 174.658 0.426 RESID 78 (I): CA 59.900 59.900 59.515 0.385 RESID 78 (I): CB 39.000 39.000 39.161 -0.161 RESID 78 (I): H 8.910 8.910 8.089 0.821 RESID 79 (V): N 129.237 129.237 126.289 2.948 RESID 79 (V): C 175.907 175.907 175.691 0.216 RESID 79 (V): CA 63.200 63.200 61.514 1.687 RESID 79 (V): CB 31.700 31.700 31.741 -0.041 RESID 79 (V): H 8.670 8.670 8.275 0.395 RESID 80 (V): N 128.354 128.354 128.929 -0.575 RESID 80 (V): C 172.823 172.823 175.038 -2.215 RESID 80 (V): CA 59.400 59.400 61.756 -2.356 RESID 80 (V): CB 32.600 32.600 34.210 -1.610 RESID 80 (V): H 9.598 9.598 8.324 1.274 RESID 81 (K): N 123.077 123.077 125.788 -2.711 RESID 81 (K): C 178.101 178.101 176.128 1.973 RESID 81 (K): CA 54.400 54.400 54.652 -0.252 RESID 81 (K): CB 34.300 34.300 33.420 0.880 RESID 81 (K): H 8.198 8.198 8.795 -0.597 RESID 82 (Q): N 121.436 121.436 120.204 1.232 RESID 82 (Q): C 177.068 177.068 176.032 1.036 RESID 82 (Q): CA 56.200 56.200 56.069 0.131 RESID 82 (Q): CB 29.400 29.400 29.575 -0.175 RESID 82 (Q): H 7.910 7.910 8.522 -0.612 RESID 83 (G): N 110.688 110.688 115.517 -4.829 RESID 83 (G): C 173.348 173.348 174.346 -0.998 RESID 83 (G): CA 45.000 45.000 45.070 -0.070 RESID 83 (G): H 8.382 8.382 8.833 -0.451 RESID 84 (F): N 119.493 119.493 124.544 -5.051 RESID 84 (F): C 175.035 175.035 174.855 0.180 RESID 84 (F): CA 57.300 57.300 56.820 0.480 RESID 84 (F): CB 42.200 42.200 37.528 4.672 RESID 84 (F): H 7.910 7.910 7.775 0.135 RESID 85 (E): N 124.672 124.672 122.940 1.732 RESID 85 (E): CA 59.000 59.000 55.439 3.561 RESID 85 (E): CB 29.700 29.700 29.924 -0.224 RESID 85 (E): H 8.142 8.142 7.850 0.292 RESID 87 (P): C 178.284 178.284 178.526 -0.242 RESID 87 (P): CA 64.100 64.100 65.448 -1.348 RESID 87 (P): CB 31.100 31.100 31.791 -0.691 RESID 88 (T): N 106.959 106.959 111.004 -4.045 RESID 88 (T): C 174.182 174.182 176.330 -2.148 RESID 88 (T): CA 62.900 62.900 64.502 -1.602 RESID 88 (T): CB 68.000 68.000 68.557 -0.557 RESID 88 (T): H 7.110 7.110 8.044 -0.934 RESID 89 (F): N 118.766 118.766 121.381 -2.615 RESID 89 (F): C 175.468 175.468 176.539 -1.071 RESID 89 (F): CA 59.800 59.800 60.627 -0.827 RESID 89 (F): CB 40.700 40.700 39.080 1.620 RESID 89 (F): H 7.198 7.198 7.681 -0.483 RESID 90 (T): N 107.050 107.050 111.921 -4.871 RESID 90 (T): C 177.260 177.260 176.715 0.545 RESID 90 (T): CA 64.600 64.600 61.687 2.913 RESID 90 (T): CB 67.900 67.900 67.061 0.839 RESID 90 (T): H 7.446 7.446 7.768 -0.322 RESID 91 (G): N 106.738 106.738 109.424 -2.686 RESID 91 (G): C 174.422 174.422 174.849 -0.427 RESID 91 (G): CA 46.000 46.000 45.358 0.643 RESID 91 (G): H 7.646 7.646 7.239 0.407 RESID 92 (W): N 117.500 117.500 120.046 -2.546 RESID 92 (W): C 174.209 174.209 175.445 -1.236 RESID 92 (W): CA 56.900 56.900 56.548 0.352 RESID 92 (W): CB 29.400 29.400 29.377 0.023 RESID 92 (W): H 6.790 6.790 6.957 -0.167 RESID 93 (F): N 119.092 119.092 116.800 2.292 RESID 93 (F): C 175.953 175.953 176.130 -0.177 RESID 93 (F): CA 56.700 56.700 57.593 -0.893 RESID 93 (F): CB 40.300 40.300 39.655 0.645 RESID 93 (F): H 7.750 7.750 7.098 0.652 RESID 94 (M): N 121.554 121.554 121.911 -0.357 RESID 94 (M): C 175.738 175.738 176.238 -0.500 RESID 94 (M): CA 57.600 57.600 56.275 1.325 RESID 94 (M): CB 32.000 32.000 34.111 -2.111 RESID 94 (M): H 8.654 8.654 9.076 -0.422 RESID 95 (A): N 119.777 119.777 121.908 -2.131 RESID 95 (A): C 175.441 175.441 176.243 -0.802 RESID 95 (A): CA 51.300 51.300 51.663 -0.363 RESID 95 (A): CB 20.700 20.700 18.794 1.906 RESID 95 (A): H 7.750 7.750 8.045 -0.295 RESID 96 (W): N 120.813 120.813 122.158 -1.345 RESID 96 (W): C 175.488 175.488 175.263 0.225 RESID 96 (W): CA 57.700 57.700 57.495 0.205 RESID 96 (W): CB 30.400 30.400 29.213 1.187 RESID 96 (W): H 8.254 8.254 7.824 0.430 RESID 97 (D): N 117.140 117.140 129.058 -11.918 RESID 97 (D): CA 53.700 53.700 50.809 2.891 RESID 97 (D): CB 39.600 39.600 43.104 -3.504 RESID 97 (D): H 8.958 8.958 7.926 1.032 RESID 98 (P): C 174.071 174.071 177.257 -3.186 RESID 98 (P): CA 63.100 63.100 63.873 -0.773 RESID 98 (P): CB 32.400 32.400 32.150 0.250 RESID 99 (L): N 118.888 118.888 117.985 0.903 RESID 99 (L): C 177.519 177.519 176.974 0.545 RESID 99 (L): CA 54.400 54.400 54.623 -0.223 RESID 99 (L): CB 40.500 40.500 41.893 -1.393 RESID 99 (L): H 8.182 8.182 7.980 0.202 RESID 100 (C): N 118.788 118.788 115.668 3.120 RESID 100 (C): C 174.685 174.685 173.765 0.920 RESID 100 (C): CA 60.800 60.800 58.464 2.336 RESID 100 (C): CB 27.400 27.400 26.631 0.769 RESID 100 (C): H 6.862 6.862 7.512 -0.650 RESID 101 (W): N 117.558 117.558 121.345 -3.787 RESID 101 (W): C 176.478 176.478 174.786 1.692 RESID 101 (W): CA 54.400 54.400 55.978 -1.578 RESID 101 (W): CB 28.200 28.200 30.375 -2.175 RESID 101 (W): H 7.662 7.662 6.966 0.696 RESID 102 (S): N 115.626 115.626 115.006 0.620 RESID 102 (S): C 174.303 174.303 173.157 1.146 RESID 102 (S): CA 58.900 58.900 58.319 0.581 RESID 102 (S): CB 63.700 63.700 65.130 -1.430 RESID 102 (S): H 7.734 7.734 8.200 -0.466 RESID 103 (D): N 121.936 121.936 122.428 -0.492 RESID 103 (D): CA 54.400 54.400 54.993 -0.593 RESID 103 (D): CB 40.600 40.600 39.779 0.821 RESID 103 (D): H 8.254 8.254 8.666 -0.412 RESID 104 (R): N 120.567 120.567 123.346 -2.779 RESID 104 (R): C 176.177 176.177 176.655 -0.478 RESID 104 (R): CA 56.000 56.000 58.010 -2.010 RESID 104 (R): CB 30.300 30.300 31.065 -0.765 RESID 104 (R): H 7.910 7.910 8.622 -0.712 RESID 105 (K): N 121.805 121.805 113.747 8.058 RESID 105 (K): C 176.141 176.141 175.981 0.160 RESID 105 (K): CA 56.100 56.100 56.924 -0.824 RESID 105 (K): CB 32.800 32.800 33.253 -0.453 RESID 105 (K): H 8.094 8.094 7.805 0.289 RESID 106 (S): N 116.792 116.792 112.639 4.153 RESID 106 (S): C 172.841 172.841 172.630 0.211 RESID 106 (S): CA 57.900 57.900 58.816 -0.916 RESID 106 (S): CB 63.800 63.800 63.920 -0.121 RESID 106 (S): H 8.030 8.030 7.800 0.230 N HA C CA CB H RESID 3 (L): 4.539 ----- -1.154 -2.280 -1.075 0.036 RESID 4 (F): -0.351 ----- 1.070 -2.004 1.512 0.380 RESID 5 (E): 2.291 ----- -0.020 2.548 -3.790 0.669 RESID 6 (C): 1.888 ----- 1.412 -1.644 -1.780 -0.698 RESID 7 (S): -0.057 ----- 0.196 1.341 -0.719 -0.737 RESID 8 (N): 3.946 ----- 2.537 1.885 -0.563 -0.522 RESID 9 (K): 2.267 ----- 0.648 2.333 -0.452 0.505 RESID 10 (T): -4.872 ----- 0.503 0.152 0.826 0.066 RESID 11 (G): 1.316 ----- -1.560 0.485 ----- 0.492 RESID 12 (R): 0.629 ----- -2.299 -1.756 2.719 -0.707 RESID 13 (F): 1.415 ----- 0.461 2.539 2.134 0.598 RESID 14 (L): 6.065 ----- -1.224 0.130 1.465 0.092 RESID 15 (A): -3.887 ----- 0.961 -0.971 -1.989 -0.160 RESID 16 (T): 2.448 ----- -0.856 -0.329 1.574 0.421 RESID 17 (E): 1.273 ----- -0.474 1.262 -0.225 0.933 RESID 18 (I): 9.581 ----- 0.292 -1.174 -1.446 0.690 RESID 19 (V): 9.377 ----- -0.385 0.038 0.724 0.295 RESID 20 (D): 2.381 ----- -0.366 0.525 -3.416 0.452 RESID 21 (F): -6.546 ----- -0.732 0.165 1.212 -2.267 RESID 22 (T): -3.627 ----- 0.477 -0.787 ----- 0.929 RESID 23 (Q): 0.452 ----- -0.775 -0.551 -1.613 0.734 RESID 24 (D): -3.760 ----- -2.261 -0.322 0.086 -0.842 RESID 25 (D): -2.253 ----- 0.632 0.444 -0.121 -0.545 RESID 26 (L): -0.651 ----- 1.038 0.720 -2.196 0.605 RESID 27 (D): 3.462 ----- 0.610 1.092 0.931 -0.391 RESID 28 (E): 1.923 ----- -0.262 -3.175 3.244 -0.659 RESID 29 (N): 4.797 ----- -0.008 3.859 -0.098 -0.141 RESID 30 (D): 6.293 ----- 1.689 -1.029 -3.110 0.613 RESID 31 (V): 1.113 ----- 0.816 0.785 -0.040 -0.301 RESID 32 (Y): 0.543 ----- -1.435 -0.379 ----- 0.056 RESID 33 (L): 6.477 ----- 0.216 0.643 1.272 1.021 RESID 34 (L): 7.435 ----- -2.520 -1.630 1.843 1.624 RESID 35 (D): 3.445 ----- 1.398 -0.179 0.253 1.201 RESID 36 (T): 3.631 ----- -0.036 -0.733 -1.911 0.473 RESID 37 (W): -2.279 ----- 0.536 1.608 -0.924 0.244 RESID 38 (D): 1.615 ----- -0.793 0.730 -0.130 0.394 RESID 39 (Q): -8.049 ----- -1.486 -0.605 -2.375 -0.444 RESID 40 (I): -6.019 ----- -0.470 -2.546 0.185 0.441 RESID 41 (F): -2.861 ----- -1.089 -1.104 0.682 0.687 RESID 42 (F): 8.629 ----- -1.019 -1.731 1.292 0.453 RESID 43 (W): 1.507 ----- -0.455 5.279 8.262 0.555 RESID 44 (I): -8.163 ----- 1.079 -2.546 0.233 0.239 RESID 45 (G): 2.355 ----- 1.831 2.538 ----- 0.067 RESID 46 (K): 3.436 ----- -1.103 -0.420 -0.480 0.948 RESID 47 (G): 2.210 ----- 0.248 0.337 ----- 1.071 RESID 48 (A): 0.466 ----- -0.042 0.191 -0.733 -0.114 RESID 49 (N): -2.369 ----- -0.639 -0.156 1.901 -0.158 RESID 50 (E): -12.056 ----- 0.253 0.696 -0.272 -1.025 RESID 51 (S): -1.775 ----- 1.431 -0.157 -2.353 0.424 RESID 52 (E): -0.564 ----- 1.487 -0.786 -0.288 0.034 RESID 53 (K): -0.025 ----- -0.489 1.264 -0.491 0.276 RESID 54 (E): -1.885 ----- 1.245 -0.003 -0.843 -0.385 RESID 55 (A): -0.526 ----- ----- 1.543 -0.741 -0.158 RESID 56 (A): ----- ----- 0.012 2.442 0.605 ----- RESID 57 (A): -2.191 ----- 1.026 1.585 -1.534 -0.080 RESID 58 (E): 1.412 ----- 1.444 0.653 -0.614 -1.021 RESID 59 (T): 5.144 ----- 0.183 2.645 -0.812 0.722 RESID 60 (A): -3.379 ----- -0.746 0.262 -0.497 0.029 RESID 61 (Q): -1.923 ----- 0.020 0.290 -0.075 -0.198 RESID 62 (E): 1.013 ----- -4.611 -5.336 0.650 0.087 RESID 63 (Y): -1.449 ----- 0.088 -0.535 0.862 0.629 RESID 64 (L): 0.725 ----- -0.862 0.008 -2.966 0.057 RESID 65 (R): -1.751 ----- -0.584 -0.332 0.363 -0.056 RESID 66 (S): -0.340 ----- -0.492 0.468 0.367 -0.025 RESID 67 (H): 0.740 ----- ----- 0.492 -1.368 -0.577 RESID 68 (P): ----- ----- 0.780 -5.221 -1.803 ----- RESID 69 (G): 11.360 ----- 2.240 0.131 ----- 0.044 RESID 70 (S): 1.675 ----- -1.067 0.400 1.937 0.307 RESID 71 (R): 7.010 ----- -0.093 -1.398 0.162 -0.034 RESID 72 (D): 1.705 ----- -0.212 0.160 -0.719 -0.404 RESID 73 (L): -2.590 ----- 0.556 0.690 0.982 -0.449 RESID 74 (D): 1.889 ----- 0.342 0.712 -0.887 0.360 RESID 75 (T): -1.897 ----- ----- -2.149 0.436 0.158 RESID 76 (P): ----- ----- -0.710 1.074 -0.078 ----- RESID 77 (I): 0.907 ----- 0.795 -1.114 -0.873 -0.291 RESID 78 (I): 1.837 ----- 0.426 0.385 -0.161 0.821 RESID 79 (V): 2.948 ----- 0.216 1.687 -0.041 0.395 RESID 80 (V): -0.575 ----- -2.215 -2.356 -1.610 1.274 RESID 81 (K): -2.711 ----- 1.973 -0.252 0.880 -0.597 RESID 82 (Q): 1.232 ----- 1.036 0.131 -0.175 -0.612 RESID 83 (G): -4.829 ----- -0.998 -0.070 ----- -0.451 RESID 84 (F): -5.051 ----- 0.180 0.480 4.672 0.135 RESID 85 (E): 1.732 ----- ----- 3.561 -0.224 0.292 RESID 87 (P): ----- ----- -0.242 -1.348 -0.691 ----- RESID 88 (T): -4.045 ----- -2.148 -1.602 -0.557 -0.934 RESID 89 (F): -2.615 ----- -1.071 -0.827 1.620 -0.483 RESID 90 (T): -4.871 ----- 0.545 2.913 0.839 -0.322 RESID 91 (G): -2.686 ----- -0.427 0.643 ----- 0.407 RESID 92 (W): -2.546 ----- -1.236 0.352 0.023 -0.167 RESID 93 (F): 2.292 ----- -0.177 -0.893 0.645 0.652 RESID 94 (M): -0.357 ----- -0.500 1.325 -2.111 -0.422 RESID 95 (A): -2.131 ----- -0.802 -0.363 1.906 -0.295 RESID 96 (W): -1.345 ----- 0.225 0.205 1.187 0.430 RESID 97 (D): -11.918 ----- ----- 2.891 -3.504 1.032 RESID 98 (P): ----- ----- -3.186 -0.773 0.250 ----- RESID 99 (L): 0.903 ----- 0.545 -0.223 -1.393 0.202 RESID 100 (C): 3.120 ----- 0.920 2.336 0.769 -0.650 RESID 101 (W): -3.787 ----- 1.692 -1.578 -2.175 0.696 RESID 102 (S): 0.620 ----- 1.146 0.581 -1.430 -0.466 RESID 103 (D): -0.492 ----- ----- -0.593 0.821 -0.412 RESID 104 (R): -2.779 ----- -0.478 -2.010 -0.765 -0.712 RESID 105 (K): 8.058 ----- 0.160 -0.824 -0.453 0.289 RESID 106 (S): 4.153 ----- 0.211 -0.916 -0.121 0.230 DATA CS_STAT_INFO N RMS: 4.191 ppm Count: 99 Average Difference: -0.228 +/- 4.206 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.205 ppm Count: 98 Average Difference: 0.101 +/- 1.207 ppm DATA CS_STAT_INFO CA RMS: 1.646 ppm Count: 104 Average Difference: -0.042 +/- 1.654 ppm DATA CS_STAT_INFO CB RMS: 1.694 ppm Count: 96 Average Difference: 0.113 +/- 1.699 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 99 Average Difference: -0.078 +/- 0.607 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (R): N 117.187 117.187 121.596 -4.409 RESID 2 (R): C 172.315 172.315 174.985 -2.670 RESID 2 (R): CA 55.100 55.100 55.460 -0.360 RESID 2 (R): CB 29.000 29.000 30.325 -1.325 RESID 2 (R): H 7.766 7.766 8.275 -0.509 RESID 3 (L): N 125.426 125.426 123.669 1.757 RESID 3 (L): C 173.996 173.996 174.974 -0.978 RESID 3 (L): CA 52.600 52.600 53.199 -0.599 RESID 3 (L): CB 45.100 45.100 46.598 -1.498 RESID 3 (L): H 8.246 8.246 8.187 0.059 RESID 4 (F): N 122.682 122.682 119.641 3.041 RESID 4 (F): C 175.512 175.512 174.189 1.323 RESID 4 (F): CA 55.700 55.700 55.842 -0.142 RESID 4 (F): CB 41.800 41.800 41.938 -0.138 RESID 4 (F): H 9.390 9.390 8.694 0.696 RESID 5 (E): N 125.826 125.826 123.237 2.589 RESID 5 (E): C 175.679 175.679 175.656 0.023 RESID 5 (E): CA 56.400 56.400 53.707 2.693 RESID 5 (E): CB 29.400 29.400 32.963 -3.563 RESID 5 (E): H 9.190 9.190 8.773 0.417 RESID 6 (C): N 121.540 121.540 120.438 1.102 RESID 6 (C): C 175.738 175.738 174.939 0.799 RESID 6 (C): CA 56.100 56.100 57.893 -1.793 RESID 6 (C): CB 28.200 28.200 29.191 -0.991 RESID 6 (C): H 8.158 8.158 9.132 -0.974 RESID 7 (S): N 116.299 116.299 118.608 -2.309 RESID 7 (S): C 173.277 173.277 173.351 -0.074 RESID 7 (S): CA 58.300 58.300 57.368 0.932 RESID 7 (S): CB 64.300 64.300 64.145 0.155 RESID 7 (S): H 7.734 7.734 8.673 -0.939 RESID 8 (N): N 127.642 127.642 126.296 1.346 RESID 8 (N): C 177.812 177.812 175.177 2.635 RESID 8 (N): CA 55.900 55.900 53.521 2.379 RESID 8 (N): CB 39.200 39.200 39.827 -0.626 RESID 8 (N): H 8.006 8.006 8.669 -0.663 RESID 9 (K): N 122.472 122.472 119.203 3.269 RESID 9 (K): C 177.932 177.932 177.031 0.901 RESID 9 (K): CA 59.300 59.300 56.040 3.260 RESID 9 (K): CB 32.400 32.400 33.232 -0.832 RESID 9 (K): H 8.350 8.350 7.758 0.592 RESID 10 (T): N 109.478 109.478 114.388 -4.910 RESID 10 (T): C 175.241 175.241 174.652 0.589 RESID 10 (T): CA 62.400 62.400 61.653 0.748 RESID 10 (T): CB 69.700 69.700 68.921 0.779 RESID 10 (T): H 8.486 8.486 8.438 0.048 RESID 11 (G): N 110.146 110.146 109.667 0.479 RESID 11 (G): C 172.717 172.717 173.942 -1.225 RESID 11 (G): CA 44.700 44.700 44.916 -0.216 RESID 11 (G): H 8.014 8.014 7.825 0.189 RESID 12 (R): N 117.911 117.911 118.908 -0.997 RESID 12 (R): C 173.660 173.660 176.608 -2.948 RESID 12 (R): CA 53.800 53.800 55.387 -1.587 RESID 12 (R): CB 32.400 32.400 29.873 2.527 RESID 12 (R): H 7.342 7.342 8.354 -1.012 RESID 13 (F): N 122.082 122.082 121.320 0.762 RESID 13 (F): C 174.525 174.525 174.256 0.269 RESID 13 (F): CA 58.700 58.700 57.124 1.575 RESID 13 (F): CB 38.900 38.900 37.928 0.972 RESID 13 (F): H 8.462 8.462 8.489 -0.027 RESID 14 (L): N 129.559 129.559 122.106 7.453 RESID 14 (L): C 174.071 174.071 175.752 -1.681 RESID 14 (L): CA 54.100 54.100 54.275 -0.175 RESID 14 (L): CB 45.500 45.500 42.544 2.956 RESID 14 (L): H 8.054 8.054 7.809 0.245 RESID 15 (A): N 126.873 126.873 130.500 -3.627 RESID 15 (A): C 176.826 176.826 175.531 1.295 RESID 15 (A): CA 49.900 49.900 51.182 -1.282 RESID 15 (A): CB 20.300 20.300 21.230 -0.930 RESID 15 (A): H 8.190 8.190 8.432 -0.242 RESID 16 (T): N 120.557 120.557 119.343 1.214 RESID 16 (T): C 173.449 173.449 174.467 -1.018 RESID 16 (T): CA 61.500 61.500 61.864 -0.364 RESID 16 (T): CB 70.500 70.500 69.569 0.931 RESID 16 (T): H 9.014 9.014 8.314 0.700 RESID 17 (E): N 129.862 129.862 126.646 3.216 RESID 17 (E): C 175.703 175.703 176.321 -0.618 RESID 17 (E): CA 56.900 56.900 55.309 1.591 RESID 17 (E): CB 29.200 29.200 29.824 -0.624 RESID 17 (E): H 9.118 9.118 8.252 0.866 RESID 18 (I): N 128.992 128.992 120.070 8.922 RESID 18 (I): C 175.994 175.994 176.092 -0.098 RESID 18 (I): CA 59.600 59.600 61.100 -1.500 RESID 18 (I): CB 37.300 37.300 38.340 -1.040 RESID 18 (I): H 8.686 8.686 8.155 0.531 RESID 19 (V): N 127.812 127.812 117.406 10.406 RESID 19 (V): C 175.611 175.611 176.164 -0.553 RESID 19 (V): CA 62.700 62.700 63.264 -0.563 RESID 19 (V): CB 32.000 32.000 31.496 0.504 RESID 19 (V): H 8.422 8.422 8.313 0.109 RESID 20 (D): N 123.008 123.008 120.967 2.041 RESID 20 (D): C 175.669 175.669 175.535 0.134 RESID 20 (D): CA 54.900 54.900 54.503 0.397 RESID 20 (D): CB 38.500 38.500 41.756 -3.256 RESID 20 (D): H 8.894 8.894 8.362 0.532 RESID 21 (F): N 112.724 112.724 119.968 -7.244 RESID 21 (F): C 174.706 174.706 175.453 -0.747 RESID 21 (F): CA 56.200 56.200 56.094 0.106 RESID 21 (F): CB 41.000 41.000 39.950 1.050 RESID 21 (F): H 6.261 6.261 8.575 -2.314 RESID 22 (T): N 112.022 112.022 115.625 -3.603 RESID 22 (T): C 175.111 175.111 173.804 1.307 RESID 22 (T): CA 60.100 60.100 60.870 -0.770 RESID 22 (T): H 9.422 9.422 8.474 0.948 RESID 23 (Q): N 122.305 122.305 121.026 1.279 RESID 23 (Q): C 176.564 176.564 177.090 -0.526 RESID 23 (Q): CA 58.600 58.600 59.922 -1.322 RESID 23 (Q): CB 26.900 26.900 28.361 -1.461 RESID 23 (Q): H 9.470 9.470 8.565 0.905 RESID 24 (D): N 114.251 114.251 118.516 -4.265 RESID 24 (D): C 174.839 174.839 176.215 -1.376 RESID 24 (D): CA 55.700 55.700 56.718 -1.018 RESID 24 (D): CB 40.500 40.500 40.267 0.233 RESID 24 (D): H 7.534 7.534 8.715 -1.181 RESID 25 (D): N 116.046 116.046 117.494 -1.448 RESID 25 (D): C 176.087 176.087 175.606 0.481 RESID 25 (D): CA 54.500 54.500 53.357 1.143 RESID 25 (D): CB 40.600 40.600 39.565 1.035 RESID 25 (D): H 7.454 7.454 8.213 -0.759 RESID 26 (L): N 121.535 121.535 121.578 -0.043 RESID 26 (L): C 176.343 176.343 174.972 1.371 RESID 26 (L): CA 55.000 55.000 54.140 0.860 RESID 26 (L): CB 41.300 41.300 43.297 -1.997 RESID 26 (L): H 8.014 8.014 7.639 0.375 RESID 27 (D): N 127.804 127.804 122.587 5.217 RESID 27 (D): C 176.947 176.947 176.810 0.137 RESID 27 (D): CA 54.000 54.000 53.624 0.376 RESID 27 (D): CB 43.400 43.400 42.375 1.025 RESID 27 (D): H 8.326 8.326 8.428 -0.102 RESID 28 (E): N 123.641 123.641 121.699 1.942 RESID 28 (E): C 176.141 176.141 175.963 0.178 RESID 28 (E): CA 54.500 54.500 58.812 -4.312 RESID 28 (E): CB 32.700 32.700 30.095 2.605 RESID 28 (E): H 8.278 8.278 8.839 -0.561 RESID 29 (N): N 120.901 120.901 116.891 4.010 RESID 29 (N): C 174.383 174.383 174.189 0.194 RESID 29 (N): CA 57.300 57.300 53.094 4.206 RESID 29 (N): CB 38.300 38.300 38.248 0.052 RESID 29 (N): H 8.022 8.022 8.165 -0.143 RESID 30 (D): N 125.016 125.016 119.692 5.324 RESID 30 (D): C 175.679 175.679 173.544 2.135 RESID 30 (D): CA 52.300 52.300 53.549 -1.249 RESID 30 (D): CB 41.000 41.000 44.530 -3.530 RESID 30 (D): H 8.142 8.142 7.602 0.540 RESID 31 (V): N 121.540 121.540 118.439 3.101 RESID 31 (V): C 175.675 175.675 174.678 0.997 RESID 31 (V): CA 62.000 62.000 61.099 0.901 RESID 31 (V): CB 32.800 32.800 32.175 0.625 RESID 31 (V): H 8.158 8.158 8.193 -0.035 RESID 32 (Y): N 126.116 126.116 126.592 -0.476 RESID 32 (Y): C 173.449 173.449 174.495 -1.046 RESID 32 (Y): CA 56.000 56.000 56.256 -0.256 RESID 32 (Y): H 8.294 8.294 8.747 -0.453 RESID 33 (L): N 121.235 121.235 118.710 2.525 RESID 33 (L): C 174.948 174.948 175.138 -0.190 RESID 33 (L): CA 53.300 53.300 53.893 -0.593 RESID 33 (L): CB 45.700 45.700 44.202 1.498 RESID 33 (L): H 9.142 9.142 8.612 0.530 RESID 34 (L): N 127.452 127.452 123.356 4.096 RESID 34 (L): C 174.084 174.084 175.568 -1.484 RESID 34 (L): CA 53.200 53.200 54.894 -1.694 RESID 34 (L): CB 44.700 44.700 43.203 1.497 RESID 34 (L): H 9.686 9.686 8.116 1.570 RESID 35 (D): N 126.977 126.977 126.072 0.905 RESID 35 (D): C 177.009 177.009 174.749 2.260 RESID 35 (D): CA 52.600 52.600 53.168 -0.568 RESID 35 (D): CB 41.400 41.400 42.828 -1.428 RESID 35 (D): H 9.446 9.446 8.726 0.720 RESID 36 (T): N 118.735 118.735 117.337 1.398 RESID 36 (T): C 175.252 175.252 174.371 0.881 RESID 36 (T): CA 60.500 60.500 60.526 -0.026 RESID 36 (T): CB 68.000 68.000 70.643 -2.643 RESID 36 (T): H 8.310 8.310 8.055 0.255 RESID 37 (W): N 122.289 122.289 123.799 -1.510 RESID 37 (W): C 177.189 177.189 176.647 0.542 RESID 37 (W): CA 61.500 61.500 59.434 2.066 RESID 37 (W): CB 28.800 28.800 29.329 -0.529 RESID 37 (W): H 9.022 9.022 8.688 0.334 RESID 38 (D): N 117.370 117.370 117.548 -0.178 RESID 38 (D): C 175.290 175.290 176.718 -1.428 RESID 38 (D): CA 55.400 55.400 55.993 -0.593 RESID 38 (D): CB 41.100 41.100 41.142 -0.042 RESID 38 (D): H 8.518 8.518 8.053 0.465 RESID 39 (Q): N 111.522 111.522 119.404 -7.882 RESID 39 (Q): C 173.099 173.099 174.825 -1.726 RESID 39 (Q): CA 54.500 54.500 54.811 -0.311 RESID 39 (Q): CB 28.900 28.900 29.890 -0.990 RESID 39 (Q): H 7.118 7.118 7.836 -0.718 RESID 40 (I): N 121.103 121.103 121.634 -0.531 RESID 40 (I): C 174.406 174.406 174.872 -0.466 RESID 40 (I): CA 58.900 58.900 60.389 -1.489 RESID 40 (I): CB 38.900 38.900 38.661 0.239 RESID 40 (I): H 8.422 8.422 7.967 0.455 RESID 41 (F): N 123.856 123.856 124.779 -0.923 RESID 41 (F): C 174.537 174.537 175.243 -0.706 RESID 41 (F): CA 55.900 55.900 57.108 -1.208 RESID 41 (F): CB 42.200 42.200 41.819 0.381 RESID 41 (F): H 9.222 9.222 8.340 0.882 RESID 42 (F): N 127.400 127.400 123.351 4.049 RESID 42 (F): C 173.021 173.021 175.300 -2.279 RESID 42 (F): CA 56.300 56.300 56.923 -0.623 RESID 42 (F): CB 42.300 42.300 40.363 1.937 RESID 42 (F): H 9.358 9.358 9.144 0.214 RESID 43 (W): N 129.616 129.616 126.760 2.856 RESID 43 (W): C 174.538 174.538 175.503 -0.965 RESID 43 (W): CA 61.600 61.600 58.434 3.166 RESID 43 (W): CB 38.200 38.200 30.608 7.593 RESID 43 (W): H 9.646 9.646 8.864 0.782 RESID 44 (I): N 121.402 121.402 123.751 -2.349 RESID 44 (I): C 175.738 175.738 175.321 0.417 RESID 44 (I): CA 57.600 57.600 59.906 -2.306 RESID 44 (I): CB 39.100 39.100 41.536 -2.436 RESID 44 (I): H 7.838 7.838 7.998 -0.160 RESID 45 (G): N 114.403 114.403 111.048 3.355 RESID 45 (G): C 175.519 175.519 174.498 1.021 RESID 45 (G): CA 46.500 46.500 44.720 1.780 RESID 45 (G): H 7.742 7.742 8.169 -0.427 RESID 46 (K): N 123.585 123.585 123.026 0.559 RESID 46 (K): C 177.790 177.790 178.481 -0.691 RESID 46 (K): CA 58.700 58.700 58.615 0.085 RESID 46 (K): CB 32.200 32.200 32.573 -0.373 RESID 46 (K): H 8.942 8.942 8.469 0.473 RESID 47 (G): N 107.819 107.819 105.837 1.982 RESID 47 (G): C 174.298 174.298 174.106 0.192 RESID 47 (G): CA 44.300 44.300 44.488 -0.188 RESID 47 (G): H 8.670 8.670 7.834 0.836 RESID 48 (A): N 123.965 123.965 123.490 0.475 RESID 48 (A): C 177.189 177.189 176.841 0.348 RESID 48 (A): CA 52.100 52.100 51.534 0.566 RESID 48 (A): CB 19.000 19.000 19.593 -0.593 RESID 48 (A): H 7.230 7.230 7.127 0.103 RESID 49 (N): N 119.667 119.667 118.204 1.463 RESID 49 (N): C 175.797 175.797 176.663 -0.866 RESID 49 (N): CA 54.200 54.200 53.619 0.581 RESID 49 (N): CB 41.100 41.100 39.407 1.694 RESID 49 (N): H 8.526 8.526 8.493 0.033 RESID 50 (E): N 112.272 112.272 122.449 -10.177 RESID 50 (E): C 178.128 178.128 178.471 -0.343 RESID 50 (E): CA 59.600 59.600 60.056 -0.456 RESID 50 (E): CB 29.300 29.300 29.581 -0.281 RESID 50 (E): H 7.814 7.814 8.933 -1.119 RESID 51 (S): N 113.952 113.952 115.883 -1.931 RESID 51 (S): C 177.874 177.874 176.709 1.165 RESID 51 (S): CA 61.100 61.100 61.557 -0.457 RESID 51 (S): CB 60.900 60.900 63.011 -2.111 RESID 51 (S): H 8.342 8.342 8.065 0.277 RESID 52 (E): N 119.930 119.930 119.374 0.556 RESID 52 (E): C 178.827 178.827 177.114 1.713 RESID 52 (E): CA 57.900 57.900 58.075 -0.174 RESID 52 (E): CB 29.300 29.300 29.553 -0.253 RESID 52 (E): H 7.806 7.806 8.538 -0.732 RESID 53 (K): N 118.112 118.112 118.504 -0.392 RESID 53 (K): C 178.802 178.802 178.893 -0.091 RESID 53 (K): CA 60.000 60.000 58.314 1.686 RESID 53 (K): CB 32.200 32.200 32.899 -0.699 RESID 53 (K): H 7.670 7.670 7.607 0.063 RESID 54 (E): N 117.700 117.700 119.095 -1.395 RESID 54 (E): C 177.733 177.733 178.565 -0.832 RESID 54 (E): CA 58.200 58.200 58.640 -0.440 RESID 54 (E): CB 29.300 29.300 29.885 -0.585 RESID 54 (E): H 7.934 7.934 8.573 -0.639 RESID 55 (A): N 120.395 120.395 122.973 -2.578 RESID 55 (A): CA 52.200 52.200 51.744 0.456 RESID 55 (A): CB 17.200 17.200 17.152 0.048 RESID 55 (A): H 7.238 7.238 7.612 -0.374 RESID 56 (A): C 177.526 177.526 178.685 -1.159 RESID 56 (A): CA 55.600 55.600 53.807 1.793 RESID 56 (A): CB 19.600 19.600 19.582 0.018 RESID 57 (A): N 117.753 117.753 120.441 -2.688 RESID 57 (A): C 180.072 180.072 179.158 0.914 RESID 57 (A): CA 55.200 55.200 54.368 0.832 RESID 57 (A): CB 17.400 17.400 18.295 -0.895 RESID 57 (A): H 7.990 7.990 8.352 -0.362 RESID 58 (E): N 118.444 118.444 117.021 1.423 RESID 58 (E): C 179.225 179.225 178.026 1.199 RESID 58 (E): CA 59.600 59.600 59.262 0.338 RESID 58 (E): CB 28.900 28.900 29.445 -0.545 RESID 58 (E): H 7.582 7.582 8.583 -1.001 RESID 59 (T): N 119.842 119.842 115.969 3.873 RESID 59 (T): C 175.781 175.781 175.969 -0.188 RESID 59 (T): CA 66.200 66.200 65.447 0.753 RESID 59 (T): CB 67.600 67.600 68.088 -0.488 RESID 59 (T): H 8.422 8.422 7.597 0.825 RESID 60 (A): N 122.454 122.454 124.584 -2.130 RESID 60 (A): C 178.583 178.583 179.172 -0.589 RESID 60 (A): CA 55.200 55.200 55.091 0.109 RESID 60 (A): CB 18.100 18.100 17.538 0.562 RESID 60 (A): H 7.966 7.966 7.429 0.537 RESID 61 (Q): N 115.462 115.462 117.429 -1.967 RESID 61 (Q): C 178.101 178.101 178.300 -0.199 RESID 61 (Q): CA 58.900 58.900 58.532 0.368 RESID 61 (Q): CB 28.100 28.100 28.177 -0.077 RESID 61 (Q): H 7.598 7.598 7.559 0.039 RESID 62 (E): N 120.883 120.883 120.832 0.051 RESID 62 (E): C 174.071 174.071 178.869 -4.798 RESID 62 (E): CA 54.100 54.100 59.537 -5.437 RESID 62 (E): CB 30.300 30.300 29.759 0.541 RESID 62 (E): H 7.910 7.910 8.290 -0.380 RESID 63 (Y): N 118.888 118.888 120.076 -1.188 RESID 63 (Y): C 177.874 177.874 177.934 -0.060 RESID 63 (Y): CA 61.100 61.100 60.621 0.479 RESID 63 (Y): CB 39.500 39.500 38.472 1.028 RESID 63 (Y): H 8.182 8.182 8.229 -0.047 RESID 64 (L): N 119.930 119.930 119.433 0.497 RESID 64 (L): C 178.536 178.536 179.111 -0.575 RESID 64 (L): CA 57.900 57.900 58.084 -0.184 RESID 64 (L): CB 38.900 38.900 41.819 -2.920 RESID 64 (L): H 7.806 7.806 8.036 -0.230 RESID 65 (R): N 117.322 117.322 116.849 0.473 RESID 65 (R): C 177.436 177.436 177.647 -0.211 RESID 65 (R): CA 58.600 58.600 58.696 -0.096 RESID 65 (R): CB 30.400 30.400 30.001 0.399 RESID 65 (R): H 8.054 8.054 7.718 0.336 RESID 66 (S): N 111.783 111.783 111.588 0.195 RESID 66 (S): C 173.652 173.652 174.543 -0.891 RESID 66 (S): CA 58.900 58.900 58.512 0.388 RESID 66 (S): CB 63.800 63.800 63.957 -0.157 RESID 66 (S): H 7.550 7.550 7.424 0.126 RESID 67 (H): N 124.135 124.135 123.828 0.307 RESID 67 (H): CA 55.700 55.700 55.160 0.541 RESID 67 (H): CB 29.200 29.200 30.816 -1.616 RESID 67 (H): H 7.134 7.134 7.527 -0.393 RESID 68 (P): C 178.101 178.101 175.698 2.403 RESID 68 (P): CA 58.900 58.900 62.984 -4.084 RESID 68 (P): CB 29.900 29.900 31.142 -1.242 RESID 69 (G): N 115.697 115.697 107.013 8.684 RESID 69 (G): C 176.641 176.641 174.610 2.031 RESID 69 (G): CA 45.000 45.000 44.261 0.739 RESID 69 (G): H 7.926 7.926 6.718 1.208 RESID 70 (S): N 115.440 115.440 116.035 -0.595 RESID 70 (S): C 173.277 173.277 174.765 -1.488 RESID 70 (S): CA 58.300 58.300 59.000 -0.700 RESID 70 (S): CB 64.300 64.300 62.269 2.031 RESID 70 (S): H 8.030 8.030 7.679 0.351 RESID 71 (R): N 127.642 127.642 120.405 7.237 RESID 71 (R): C 175.849 175.849 175.178 0.671 RESID 71 (R): CA 53.900 53.900 55.492 -1.592 RESID 71 (R): CB 30.900 30.900 30.920 -0.020 RESID 71 (R): H 8.006 8.006 8.000 0.006 RESID 72 (D): N 120.975 120.975 119.757 1.218 RESID 72 (D): C 176.087 176.087 177.154 -1.067 RESID 72 (D): CA 54.500 54.500 54.305 0.195 RESID 72 (D): CB 40.900 40.900 41.636 -0.736 RESID 72 (D): H 8.182 8.182 8.373 -0.191 RESID 73 (L): N 121.535 121.535 125.182 -3.647 RESID 73 (L): C 177.020 177.020 176.794 0.226 RESID 73 (L): CA 55.000 55.000 54.750 0.250 RESID 73 (L): CB 42.000 42.000 41.393 0.607 RESID 73 (L): H 8.014 8.014 8.435 -0.421 RESID 74 (D): N 120.525 120.525 118.950 1.575 RESID 74 (D): C 175.797 175.797 175.709 0.088 RESID 74 (D): CA 54.200 54.200 53.177 1.023 RESID 74 (D): CB 41.000 41.000 41.472 -0.472 RESID 74 (D): H 8.134 8.134 7.739 0.395 RESID 75 (T): N 116.656 116.656 118.002 -1.346 RESID 75 (T): CA 59.700 59.700 60.780 -1.080 RESID 75 (T): CB 69.600 69.600 68.724 0.876 RESID 75 (T): H 7.814 7.814 7.351 0.463 RESID 76 (P): C 174.538 174.538 175.749 -1.211 RESID 76 (P): CA 63.500 63.500 62.881 0.619 RESID 76 (P): CB 32.600 32.600 32.228 0.372 RESID 77 (I): N 121.402 121.402 122.517 -1.115 RESID 77 (I): C 176.132 176.132 175.622 0.510 RESID 77 (I): CA 59.100 59.100 60.432 -1.332 RESID 77 (I): CB 39.000 39.000 39.163 -0.163 RESID 77 (I): H 7.838 7.838 8.098 -0.260 RESID 78 (I): N 130.292 130.292 128.190 2.102 RESID 78 (I): C 175.084 175.084 174.344 0.740 RESID 78 (I): CA 59.900 59.900 59.924 -0.024 RESID 78 (I): CB 39.000 39.000 40.382 -1.382 RESID 78 (I): H 8.910 8.910 8.281 0.629 RESID 79 (V): N 129.237 129.237 124.431 4.806 RESID 79 (V): C 175.907 175.907 175.232 0.675 RESID 79 (V): CA 63.200 63.200 60.947 2.253 RESID 79 (V): CB 31.700 31.700 33.645 -1.945 RESID 79 (V): H 8.670 8.670 8.489 0.181 RESID 80 (V): N 128.354 128.354 126.297 2.057 RESID 80 (V): C 172.823 172.823 174.394 -1.571 RESID 80 (V): CA 59.400 59.400 60.925 -1.525 RESID 80 (V): CB 32.600 32.600 35.509 -2.909 RESID 80 (V): H 9.598 9.598 8.593 1.005 RESID 81 (K): N 123.077 123.077 121.824 1.253 RESID 81 (K): C 178.101 178.101 174.773 3.328 RESID 81 (K): CA 54.400 54.400 53.758 0.642 RESID 81 (K): CB 34.300 34.300 35.314 -1.014 RESID 81 (K): H 8.198 8.198 8.770 -0.572 RESID 82 (Q): N 121.436 121.436 125.832 -4.396 RESID 82 (Q): C 177.068 177.068 175.947 1.121 RESID 82 (Q): CA 56.200 56.200 57.807 -1.607 RESID 82 (Q): CB 29.400 29.400 28.143 1.257 RESID 82 (Q): H 7.910 7.910 8.489 -0.579 RESID 83 (G): N 110.688 110.688 113.521 -2.833 RESID 83 (G): C 173.348 173.348 173.524 -0.176 RESID 83 (G): CA 45.000 45.000 44.803 0.197 RESID 83 (G): H 8.382 8.382 8.311 0.071 RESID 84 (F): N 119.493 119.493 123.133 -3.640 RESID 84 (F): C 175.035 175.035 174.224 0.811 RESID 84 (F): CA 57.300 57.300 57.028 0.272 RESID 84 (F): CB 42.200 42.200 39.490 2.710 RESID 84 (F): H 7.910 7.910 8.134 -0.224 RESID 85 (E): N 124.672 124.672 124.136 0.536 RESID 85 (E): CA 59.000 59.000 53.542 5.458 RESID 85 (E): CB 29.700 29.700 30.776 -1.076 RESID 85 (E): H 8.142 8.142 8.568 -0.426 RESID 87 (P): C 178.284 178.284 177.139 1.145 RESID 87 (P): CA 64.100 64.100 65.093 -0.993 RESID 87 (P): CB 31.100 31.100 31.701 -0.601 RESID 88 (T): N 106.959 106.959 105.882 1.077 RESID 88 (T): C 174.182 174.182 175.568 -1.386 RESID 88 (T): CA 62.900 62.900 61.955 0.945 RESID 88 (T): CB 68.000 68.000 68.816 -0.816 RESID 88 (T): H 7.110 7.110 7.904 -0.794 RESID 89 (F): N 118.766 118.766 122.032 -3.266 RESID 89 (F): C 175.468 175.468 175.890 -0.422 RESID 89 (F): CA 59.800 59.800 58.904 0.896 RESID 89 (F): CB 40.700 40.700 39.099 1.601 RESID 89 (F): H 7.198 7.198 7.562 -0.364 RESID 90 (T): N 107.050 107.050 113.615 -6.565 RESID 90 (T): C 177.260 177.260 176.593 0.667 RESID 90 (T): CA 64.600 64.600 61.227 3.373 RESID 90 (T): CB 67.900 67.900 67.127 0.773 RESID 90 (T): H 7.446 7.446 7.847 -0.401 RESID 91 (G): N 106.738 106.738 110.096 -3.358 RESID 91 (G): C 174.422 174.422 174.592 -0.170 RESID 91 (G): CA 46.000 46.000 46.042 -0.042 RESID 91 (G): H 7.646 7.646 7.496 0.150 RESID 92 (W): N 117.500 117.500 119.836 -2.336 RESID 92 (W): C 174.209 174.209 174.938 -0.729 RESID 92 (W): CA 56.900 56.900 55.301 1.599 RESID 92 (W): CB 29.400 29.400 29.519 -0.119 RESID 92 (W): H 6.790 6.790 6.902 -0.112 RESID 93 (F): N 119.092 119.092 119.076 0.016 RESID 93 (F): C 175.953 175.953 175.927 0.026 RESID 93 (F): CA 56.700 56.700 56.543 0.157 RESID 93 (F): CB 40.300 40.300 39.808 0.492 RESID 93 (F): H 7.750 7.750 7.214 0.536 RESID 94 (M): N 121.554 121.554 125.118 -3.564 RESID 94 (M): C 175.738 175.738 176.528 -0.790 RESID 94 (M): CA 57.600 57.600 57.111 0.489 RESID 94 (M): CB 32.000 32.000 33.998 -1.998 RESID 94 (M): H 8.654 8.654 9.260 -0.606 RESID 95 (A): N 119.777 119.777 121.470 -1.693 RESID 95 (A): C 175.441 175.441 175.997 -0.556 RESID 95 (A): CA 51.300 51.300 51.215 0.084 RESID 95 (A): CB 20.700 20.700 18.932 1.768 RESID 95 (A): H 7.750 7.750 8.090 -0.340 RESID 96 (W): N 120.813 120.813 121.416 -0.603 RESID 96 (W): C 175.488 175.488 174.764 0.724 RESID 96 (W): CA 57.700 57.700 57.015 0.685 RESID 96 (W): CB 30.400 30.400 30.009 0.391 RESID 96 (W): H 8.254 8.254 7.836 0.418 RESID 97 (D): N 117.140 117.140 127.709 -10.569 RESID 97 (D): CA 53.700 53.700 51.087 2.613 RESID 97 (D): CB 39.600 39.600 42.724 -3.124 RESID 97 (D): H 8.958 8.958 8.106 0.852 RESID 98 (P): C 174.071 174.071 176.675 -2.604 RESID 98 (P): CA 63.100 63.100 65.063 -1.963 RESID 98 (P): CB 32.400 32.400 31.942 0.458 RESID 99 (L): N 118.888 118.888 117.038 1.850 RESID 99 (L): C 177.519 177.519 176.821 0.698 RESID 99 (L): CA 54.400 54.400 55.054 -0.654 RESID 99 (L): CB 40.500 40.500 42.367 -1.867 RESID 99 (L): H 8.182 8.182 7.746 0.436 RESID 100 (C): N 118.788 118.788 116.431 2.357 RESID 100 (C): C 174.685 174.685 173.555 1.130 RESID 100 (C): CA 60.800 60.800 58.549 2.251 RESID 100 (C): CB 27.400 27.400 27.128 0.272 RESID 100 (C): H 6.862 6.862 7.390 -0.528 RESID 101 (W): N 117.558 117.558 122.091 -4.533 RESID 101 (W): C 176.478 176.478 175.152 1.326 RESID 101 (W): CA 54.400 54.400 56.522 -2.122 RESID 101 (W): CB 28.200 28.200 30.289 -2.089 RESID 101 (W): H 7.662 7.662 7.802 -0.140 RESID 102 (S): N 115.626 115.626 116.768 -1.142 RESID 102 (S): C 174.303 174.303 173.767 0.536 RESID 102 (S): CA 58.900 58.900 57.304 1.596 RESID 102 (S): CB 63.700 63.700 64.727 -1.027 RESID 102 (S): H 7.734 7.734 8.310 -0.576 RESID 103 (D): N 121.936 121.936 120.260 1.676 RESID 103 (D): CA 54.400 54.400 55.889 -1.489 RESID 103 (D): CB 40.600 40.600 40.035 0.565 RESID 103 (D): H 8.254 8.254 8.660 -0.406 RESID 104 (R): N 120.567 120.567 117.009 3.558 RESID 104 (R): C 176.177 176.177 176.365 -0.188 RESID 104 (R): CA 56.000 56.000 55.971 0.029 RESID 104 (R): CB 30.300 30.300 31.003 -0.703 RESID 104 (R): H 7.910 7.910 8.108 -0.198 RESID 105 (K): N 121.805 121.805 119.854 1.951 RESID 105 (K): C 176.141 176.141 176.596 -0.455 RESID 105 (K): CA 56.100 56.100 57.141 -1.041 RESID 105 (K): CB 32.800 32.800 33.431 -0.631 RESID 105 (K): H 8.094 8.094 8.221 -0.127 RESID 106 (S): N 116.792 116.792 111.487 5.305 RESID 106 (S): C 172.841 172.841 174.021 -1.180 RESID 106 (S): CA 57.900 57.900 58.392 -0.491 RESID 106 (S): CB 63.800 63.800 63.792 0.008 RESID 106 (S): H 8.030 8.030 7.982 0.048 N HA C CA CB H RESID 3 (L): 1.757 ----- -0.978 -0.599 -1.498 0.059 RESID 4 (F): 3.041 ----- 1.323 -0.142 -0.138 0.696 RESID 5 (E): 2.589 ----- 0.023 2.693 -3.563 0.417 RESID 6 (C): 1.102 ----- 0.799 -1.793 -0.991 -0.974 RESID 7 (S): -2.309 ----- -0.074 0.932 0.155 -0.939 RESID 8 (N): 1.346 ----- 2.635 2.379 -0.626 -0.663 RESID 9 (K): 3.269 ----- 0.901 3.260 -0.832 0.592 RESID 10 (T): -4.910 ----- 0.589 0.748 0.779 0.048 RESID 11 (G): 0.479 ----- -1.225 -0.216 ----- 0.189 RESID 12 (R): -0.997 ----- -2.948 -1.587 2.527 -1.012 RESID 13 (F): 0.762 ----- 0.269 1.575 0.972 -0.027 RESID 14 (L): 7.453 ----- -1.681 -0.175 2.956 0.245 RESID 15 (A): -3.627 ----- 1.295 -1.282 -0.930 -0.242 RESID 16 (T): 1.214 ----- -1.018 -0.364 0.931 0.700 RESID 17 (E): 3.216 ----- -0.618 1.591 -0.624 0.866 RESID 18 (I): 8.922 ----- -0.098 -1.500 -1.040 0.531 RESID 19 (V): 10.406 ----- -0.553 -0.563 0.504 0.109 RESID 20 (D): 2.041 ----- 0.134 0.397 -3.256 0.532 RESID 21 (F): -7.244 ----- -0.747 0.106 1.050 -2.314 RESID 22 (T): -3.603 ----- 1.307 -0.770 ----- 0.948 RESID 23 (Q): 1.279 ----- -0.526 -1.322 -1.461 0.905 RESID 24 (D): -4.265 ----- -1.376 -1.018 0.233 -1.181 RESID 25 (D): -1.448 ----- 0.481 1.143 1.035 -0.759 RESID 26 (L): -0.043 ----- 1.371 0.860 -1.997 0.375 RESID 27 (D): 5.217 ----- 0.137 0.376 1.025 -0.102 RESID 28 (E): 1.942 ----- 0.178 -4.312 2.605 -0.561 RESID 29 (N): 4.010 ----- 0.194 4.206 0.052 -0.143 RESID 30 (D): 5.324 ----- 2.135 -1.249 -3.530 0.540 RESID 31 (V): 3.101 ----- 0.997 0.901 0.625 -0.035 RESID 32 (Y): -0.476 ----- -1.046 -0.256 ----- -0.453 RESID 33 (L): 2.525 ----- -0.190 -0.593 1.498 0.530 RESID 34 (L): 4.096 ----- -1.484 -1.694 1.497 1.570 RESID 35 (D): 0.905 ----- 2.260 -0.568 -1.428 0.720 RESID 36 (T): 1.398 ----- 0.881 -0.026 -2.643 0.255 RESID 37 (W): -1.510 ----- 0.542 2.066 -0.529 0.334 RESID 38 (D): -0.178 ----- -1.428 -0.593 -0.042 0.465 RESID 39 (Q): -7.882 ----- -1.726 -0.311 -0.990 -0.718 RESID 40 (I): -0.531 ----- -0.466 -1.489 0.239 0.455 RESID 41 (F): -0.923 ----- -0.706 -1.208 0.381 0.882 RESID 42 (F): 4.049 ----- -2.279 -0.623 1.937 0.214 RESID 43 (W): 2.856 ----- -0.965 3.166 7.593 0.782 RESID 44 (I): -2.349 ----- 0.417 -2.306 -2.436 -0.160 RESID 45 (G): 3.355 ----- 1.021 1.780 ----- -0.427 RESID 46 (K): 0.559 ----- -0.691 0.085 -0.373 0.473 RESID 47 (G): 1.982 ----- 0.192 -0.188 ----- 0.836 RESID 48 (A): 0.475 ----- 0.348 0.566 -0.593 0.103 RESID 49 (N): 1.463 ----- -0.866 0.581 1.694 0.033 RESID 50 (E): -10.177 ----- -0.343 -0.456 -0.281 -1.119 RESID 51 (S): -1.931 ----- 1.165 -0.457 -2.111 0.277 RESID 52 (E): 0.556 ----- 1.713 -0.174 -0.253 -0.732 RESID 53 (K): -0.392 ----- -0.091 1.686 -0.699 0.063 RESID 54 (E): -1.395 ----- -0.832 -0.440 -0.585 -0.639 RESID 55 (A): -2.578 ----- ----- 0.456 0.048 -0.374 RESID 56 (A): ----- ----- -1.159 1.793 0.018 ----- RESID 57 (A): -2.688 ----- 0.914 0.832 -0.895 -0.362 RESID 58 (E): 1.423 ----- 1.199 0.338 -0.545 -1.001 RESID 59 (T): 3.873 ----- -0.188 0.753 -0.488 0.825 RESID 60 (A): -2.130 ----- -0.589 0.109 0.562 0.537 RESID 61 (Q): -1.967 ----- -0.199 0.368 -0.077 0.039 RESID 62 (E): 0.051 ----- -4.798 -5.437 0.541 -0.380 RESID 63 (Y): -1.188 ----- -0.060 0.479 1.028 -0.047 RESID 64 (L): 0.497 ----- -0.575 -0.184 -2.920 -0.230 RESID 65 (R): 0.473 ----- -0.211 -0.096 0.399 0.336 RESID 66 (S): 0.195 ----- -0.891 0.388 -0.157 0.126 RESID 67 (H): 0.307 ----- ----- 0.541 -1.616 -0.393 RESID 68 (P): ----- ----- 2.403 -4.084 -1.242 ----- RESID 69 (G): 8.684 ----- 2.031 0.739 ----- 1.208 RESID 70 (S): -0.595 ----- -1.488 -0.700 2.031 0.351 RESID 71 (R): 7.237 ----- 0.671 -1.592 -0.020 0.006 RESID 72 (D): 1.218 ----- -1.067 0.195 -0.736 -0.191 RESID 73 (L): -3.647 ----- 0.226 0.250 0.607 -0.421 RESID 74 (D): 1.575 ----- 0.088 1.023 -0.472 0.395 RESID 75 (T): -1.346 ----- ----- -1.080 0.876 0.463 RESID 76 (P): ----- ----- -1.211 0.619 0.372 ----- RESID 77 (I): -1.115 ----- 0.510 -1.332 -0.163 -0.260 RESID 78 (I): 2.102 ----- 0.740 -0.024 -1.382 0.629 RESID 79 (V): 4.806 ----- 0.675 2.253 -1.945 0.181 RESID 80 (V): 2.057 ----- -1.571 -1.525 -2.909 1.005 RESID 81 (K): 1.253 ----- 3.328 0.642 -1.014 -0.572 RESID 82 (Q): -4.396 ----- 1.121 -1.607 1.257 -0.579 RESID 83 (G): -2.833 ----- -0.176 0.197 ----- 0.071 RESID 84 (F): -3.640 ----- 0.811 0.272 2.710 -0.224 RESID 85 (E): 0.536 ----- ----- 5.458 -1.076 -0.426 RESID 87 (P): ----- ----- 1.145 -0.993 -0.601 ----- RESID 88 (T): 1.077 ----- -1.386 0.945 -0.816 -0.794 RESID 89 (F): -3.266 ----- -0.422 0.896 1.601 -0.364 RESID 90 (T): -6.565 ----- 0.667 3.373 0.773 -0.401 RESID 91 (G): -3.358 ----- -0.170 -0.042 ----- 0.150 RESID 92 (W): -2.336 ----- -0.729 1.599 -0.119 -0.112 RESID 93 (F): 0.016 ----- 0.026 0.157 0.492 0.536 RESID 94 (M): -3.564 ----- -0.790 0.489 -1.998 -0.606 RESID 95 (A): -1.693 ----- -0.556 0.084 1.768 -0.340 RESID 96 (W): -0.603 ----- 0.724 0.685 0.391 0.418 RESID 97 (D): -10.569 ----- ----- 2.613 -3.124 0.852 RESID 98 (P): ----- ----- -2.604 -1.963 0.458 ----- RESID 99 (L): 1.850 ----- 0.698 -0.654 -1.867 0.436 RESID 100 (C): 2.357 ----- 1.130 2.251 0.272 -0.528 RESID 101 (W): -4.533 ----- 1.326 -2.122 -2.089 -0.140 RESID 102 (S): -1.142 ----- 0.536 1.596 -1.027 -0.576 RESID 103 (D): 1.676 ----- ----- -1.489 0.565 -0.406 RESID 104 (R): 3.558 ----- -0.188 0.029 -0.703 -0.198 RESID 105 (K): 1.951 ----- -0.455 -1.041 -0.631 -0.127 RESID 106 (S): 5.305 ----- -1.180 -0.491 0.008 0.048 DATA CS_STAT_INFO N RMS: 3.651 ppm Count: 99 Average Difference: -0.206 +/- 3.663 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.256 ppm Count: 98 Average Difference: 0.061 +/- 1.261 ppm DATA CS_STAT_INFO CA RMS: 1.595 ppm Count: 104 Average Difference: -0.081 +/- 1.600 ppm DATA CS_STAT_INFO CB RMS: 1.610 ppm Count: 96 Average Difference: 0.191 +/- 1.607 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 99 Average Difference: -0.006 +/- 0.613 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (R): N 117.187 117.187 119.888 -2.701 RESID 2 (R): C 172.315 172.315 175.043 -2.728 RESID 2 (R): CA 55.100 55.100 55.108 -0.008 RESID 2 (R): CB 29.000 29.000 30.718 -1.718 RESID 2 (R): H 7.766 7.766 8.197 -0.431 RESID 3 (L): N 125.426 125.426 124.768 0.658 RESID 3 (L): C 173.996 173.996 174.871 -0.875 RESID 3 (L): CA 52.600 52.600 53.683 -1.083 RESID 3 (L): CB 45.100 45.100 45.738 -0.638 RESID 3 (L): H 8.246 8.246 8.713 -0.467 RESID 4 (F): N 122.682 122.682 124.546 -1.864 RESID 4 (F): C 175.512 175.512 175.388 0.124 RESID 4 (F): CA 55.700 55.700 56.592 -0.892 RESID 4 (F): CB 41.800 41.800 39.292 2.508 RESID 4 (F): H 9.390 9.390 9.192 0.198 RESID 5 (E): N 125.826 125.826 123.545 2.281 RESID 5 (E): C 175.679 175.679 175.590 0.089 RESID 5 (E): CA 56.400 56.400 54.440 1.960 RESID 5 (E): CB 29.400 29.400 34.239 -4.839 RESID 5 (E): H 9.190 9.190 8.623 0.567 RESID 6 (C): N 121.540 121.540 118.197 3.343 RESID 6 (C): C 175.738 175.738 173.679 2.059 RESID 6 (C): CA 56.100 56.100 56.837 -0.737 RESID 6 (C): CB 28.200 28.200 30.867 -2.667 RESID 6 (C): H 8.158 8.158 8.633 -0.475 RESID 7 (S): N 116.299 116.299 118.029 -1.730 RESID 7 (S): C 173.277 173.277 173.150 0.127 RESID 7 (S): CA 58.300 58.300 57.288 1.012 RESID 7 (S): CB 64.300 64.300 65.140 -0.840 RESID 7 (S): H 7.734 7.734 8.047 -0.313 RESID 8 (N): N 127.642 127.642 122.584 5.058 RESID 8 (N): C 177.812 177.812 175.171 2.641 RESID 8 (N): CA 55.900 55.900 53.184 2.716 RESID 8 (N): CB 39.200 39.200 40.171 -0.971 RESID 8 (N): H 8.006 8.006 8.525 -0.519 RESID 9 (K): N 122.472 122.472 119.987 2.485 RESID 9 (K): C 177.932 177.932 176.282 1.650 RESID 9 (K): CA 59.300 59.300 55.990 3.310 RESID 9 (K): CB 32.400 32.400 33.019 -0.619 RESID 9 (K): H 8.350 8.350 7.598 0.752 RESID 10 (T): N 109.478 109.478 115.714 -6.236 RESID 10 (T): C 175.241 175.241 174.275 0.966 RESID 10 (T): CA 62.400 62.400 61.710 0.690 RESID 10 (T): CB 69.700 69.700 68.413 1.286 RESID 10 (T): H 8.486 8.486 8.272 0.214 RESID 11 (G): N 110.146 110.146 110.962 -0.816 RESID 11 (G): C 172.717 172.717 174.105 -1.388 RESID 11 (G): CA 44.700 44.700 44.970 -0.270 RESID 11 (G): H 8.014 8.014 7.681 0.333 RESID 12 (R): N 117.911 117.911 119.151 -1.240 RESID 12 (R): C 173.660 173.660 176.205 -2.545 RESID 12 (R): CA 53.800 53.800 56.128 -2.328 RESID 12 (R): CB 32.400 32.400 29.454 2.946 RESID 12 (R): H 7.342 7.342 8.526 -1.184 RESID 13 (F): N 122.082 122.082 119.112 2.970 RESID 13 (F): C 174.525 174.525 174.445 0.080 RESID 13 (F): CA 58.700 58.700 57.000 1.700 RESID 13 (F): CB 38.900 38.900 38.521 0.379 RESID 13 (F): H 8.462 8.462 8.193 0.269 RESID 14 (L): N 129.559 129.559 123.413 6.146 RESID 14 (L): C 174.071 174.071 175.940 -1.869 RESID 14 (L): CA 54.100 54.100 53.542 0.558 RESID 14 (L): CB 45.500 45.500 40.987 4.513 RESID 14 (L): H 8.054 8.054 7.529 0.525 RESID 15 (A): N 126.873 126.873 129.529 -2.656 RESID 15 (A): C 176.826 176.826 175.858 0.968 RESID 15 (A): CA 49.900 49.900 51.027 -1.127 RESID 15 (A): CB 20.300 20.300 21.796 -1.496 RESID 15 (A): H 8.190 8.190 8.584 -0.394 RESID 16 (T): N 120.557 120.557 116.354 4.203 RESID 16 (T): C 173.449 173.449 173.905 -0.456 RESID 16 (T): CA 61.500 61.500 61.756 -0.256 RESID 16 (T): CB 70.500 70.500 70.087 0.413 RESID 16 (T): H 9.014 9.014 8.182 0.832 RESID 17 (E): N 129.862 129.862 126.857 3.005 RESID 17 (E): C 175.703 175.703 175.793 -0.090 RESID 17 (E): CA 56.900 56.900 55.327 1.573 RESID 17 (E): CB 29.200 29.200 32.194 -2.994 RESID 17 (E): H 9.118 9.118 8.656 0.462 RESID 18 (I): N 128.992 128.992 118.354 10.638 RESID 18 (I): C 175.994 175.994 175.344 0.650 RESID 18 (I): CA 59.600 59.600 60.281 -0.680 RESID 18 (I): CB 37.300 37.300 39.497 -2.197 RESID 18 (I): H 8.686 8.686 8.057 0.629 RESID 19 (V): N 127.812 127.812 117.432 10.380 RESID 19 (V): C 175.611 175.611 174.962 0.649 RESID 19 (V): CA 62.700 62.700 62.480 0.221 RESID 19 (V): CB 32.000 32.000 31.104 0.896 RESID 19 (V): H 8.422 8.422 8.038 0.384 RESID 20 (D): N 123.008 123.008 119.299 3.709 RESID 20 (D): C 175.669 175.669 175.448 0.221 RESID 20 (D): CA 54.900 54.900 54.330 0.570 RESID 20 (D): CB 38.500 38.500 41.446 -2.946 RESID 20 (D): H 8.894 8.894 8.054 0.840 RESID 21 (F): N 112.724 112.724 119.459 -6.735 RESID 21 (F): C 174.706 174.706 174.757 -0.051 RESID 21 (F): CA 56.200 56.200 56.634 -0.434 RESID 21 (F): CB 41.000 41.000 38.860 2.140 RESID 21 (F): H 6.261 6.261 8.375 -2.114 RESID 22 (T): N 112.022 112.022 113.918 -1.896 RESID 22 (T): C 175.111 175.111 174.945 0.166 RESID 22 (T): CA 60.100 60.100 60.489 -0.389 RESID 22 (T): H 9.422 9.422 8.169 1.253 RESID 23 (Q): N 122.305 122.305 121.824 0.481 RESID 23 (Q): C 176.564 176.564 176.877 -0.313 RESID 23 (Q): CA 58.600 58.600 59.294 -0.694 RESID 23 (Q): CB 26.900 26.900 28.491 -1.591 RESID 23 (Q): H 9.470 9.470 9.070 0.400 RESID 24 (D): N 114.251 114.251 118.245 -3.994 RESID 24 (D): C 174.839 174.839 177.319 -2.480 RESID 24 (D): CA 55.700 55.700 56.592 -0.892 RESID 24 (D): CB 40.500 40.500 40.319 0.180 RESID 24 (D): H 7.534 7.534 8.256 -0.722 RESID 25 (D): N 116.046 116.046 118.791 -2.745 RESID 25 (D): C 176.087 176.087 176.449 -0.362 RESID 25 (D): CA 54.500 54.500 56.017 -1.517 RESID 25 (D): CB 40.600 40.600 41.190 -0.590 RESID 25 (D): H 7.454 7.454 7.868 -0.414 RESID 26 (L): N 121.535 121.535 120.745 0.790 RESID 26 (L): C 176.343 176.343 176.090 0.253 RESID 26 (L): CA 55.000 55.000 55.064 -0.064 RESID 26 (L): CB 41.300 41.300 41.805 -0.505 RESID 26 (L): H 8.014 8.014 7.488 0.526 RESID 27 (D): N 127.804 127.804 124.539 3.265 RESID 27 (D): C 176.947 176.947 176.836 0.111 RESID 27 (D): CA 54.000 54.000 53.317 0.683 RESID 27 (D): CB 43.400 43.400 43.255 0.145 RESID 27 (D): H 8.326 8.326 8.354 -0.028 RESID 28 (E): N 123.641 123.641 121.530 2.111 RESID 28 (E): C 176.141 176.141 176.700 -0.559 RESID 28 (E): CA 54.500 54.500 58.776 -4.276 RESID 28 (E): CB 32.700 32.700 29.860 2.840 RESID 28 (E): H 8.278 8.278 8.909 -0.631 RESID 29 (N): N 120.901 120.901 114.553 6.348 RESID 29 (N): C 174.383 174.383 175.140 -0.757 RESID 29 (N): CA 57.300 57.300 52.876 4.424 RESID 29 (N): CB 38.300 38.300 38.527 -0.227 RESID 29 (N): H 8.022 8.022 8.352 -0.330 RESID 30 (D): N 125.016 125.016 117.509 7.507 RESID 30 (D): C 175.679 175.679 174.047 1.632 RESID 30 (D): CA 52.300 52.300 53.244 -0.944 RESID 30 (D): CB 41.000 41.000 44.405 -3.405 RESID 30 (D): H 8.142 8.142 7.649 0.493 RESID 31 (V): N 121.540 121.540 120.042 1.498 RESID 31 (V): C 175.675 175.675 174.269 1.406 RESID 31 (V): CA 62.000 62.000 60.866 1.134 RESID 31 (V): CB 32.800 32.800 33.593 -0.792 RESID 31 (V): H 8.158 8.158 8.608 -0.450 RESID 32 (Y): N 126.116 126.116 127.307 -1.191 RESID 32 (Y): C 173.449 173.449 175.148 -1.699 RESID 32 (Y): CA 56.000 56.000 56.176 -0.176 RESID 32 (Y): H 8.294 8.294 8.526 -0.232 RESID 33 (L): N 121.235 121.235 122.138 -0.903 RESID 33 (L): C 174.948 174.948 176.590 -1.642 RESID 33 (L): CA 53.300 53.300 54.599 -1.299 RESID 33 (L): CB 45.700 45.700 41.432 4.268 RESID 33 (L): H 9.142 9.142 8.874 0.268 RESID 34 (L): N 127.452 127.452 126.347 1.105 RESID 34 (L): C 174.084 174.084 176.198 -2.114 RESID 34 (L): CA 53.200 53.200 53.954 -0.754 RESID 34 (L): CB 44.700 44.700 41.490 3.209 RESID 34 (L): H 9.686 9.686 8.193 1.493 RESID 35 (D): N 126.977 126.977 123.798 3.179 RESID 35 (D): C 177.009 177.009 174.681 2.328 RESID 35 (D): CA 52.600 52.600 55.166 -2.567 RESID 35 (D): CB 41.400 41.400 42.921 -1.521 RESID 35 (D): H 9.446 9.446 8.100 1.346 RESID 36 (T): N 118.735 118.735 114.338 4.397 RESID 36 (T): C 175.252 175.252 174.167 1.085 RESID 36 (T): CA 60.500 60.500 61.424 -0.924 RESID 36 (T): CB 68.000 68.000 71.083 -3.083 RESID 36 (T): H 8.310 8.310 7.905 0.405 RESID 37 (W): N 122.289 122.289 122.109 0.180 RESID 37 (W): C 177.189 177.189 176.971 0.218 RESID 37 (W): CA 61.500 61.500 59.094 2.406 RESID 37 (W): CB 28.800 28.800 29.805 -1.005 RESID 37 (W): H 9.022 9.022 8.710 0.312 RESID 38 (D): N 117.370 117.370 117.455 -0.085 RESID 38 (D): C 175.290 175.290 176.155 -0.865 RESID 38 (D): CA 55.400 55.400 55.596 -0.196 RESID 38 (D): CB 41.100 41.100 40.550 0.550 RESID 38 (D): H 8.518 8.518 8.057 0.461 RESID 39 (Q): N 111.522 111.522 117.042 -5.520 RESID 39 (Q): C 173.099 173.099 174.945 -1.846 RESID 39 (Q): CA 54.500 54.500 53.764 0.736 RESID 39 (Q): CB 28.900 28.900 32.563 -3.663 RESID 39 (Q): H 7.118 7.118 7.797 -0.679 RESID 40 (I): N 121.103 121.103 120.793 0.310 RESID 40 (I): C 174.406 174.406 174.377 0.029 RESID 40 (I): CA 58.900 58.900 60.614 -1.714 RESID 40 (I): CB 38.900 38.900 39.003 -0.103 RESID 40 (I): H 8.422 8.422 8.390 0.032 RESID 41 (F): N 123.856 123.856 126.854 -2.998 RESID 41 (F): C 174.537 174.537 174.854 -0.317 RESID 41 (F): CA 55.900 55.900 55.557 0.343 RESID 41 (F): CB 42.200 42.200 42.809 -0.609 RESID 41 (F): H 9.222 9.222 8.048 1.174 RESID 42 (F): N 127.400 127.400 125.597 1.803 RESID 42 (F): C 173.021 173.021 174.520 -1.499 RESID 42 (F): CA 56.300 56.300 55.995 0.305 RESID 42 (F): CB 42.300 42.300 39.351 2.949 RESID 42 (F): H 9.358 9.358 8.571 0.787 RESID 43 (W): N 129.616 129.616 124.829 4.787 RESID 43 (W): C 174.538 174.538 175.516 -0.978 RESID 43 (W): CA 61.600 61.600 58.158 3.442 RESID 43 (W): CB 38.200 38.200 28.909 9.291 RESID 43 (W): H 9.646 9.646 8.812 0.834 RESID 44 (I): N 121.402 121.402 126.767 -5.365 RESID 44 (I): C 175.738 175.738 175.667 0.071 RESID 44 (I): CA 57.600 57.600 60.319 -2.720 RESID 44 (I): CB 39.100 39.100 39.204 -0.104 RESID 44 (I): H 7.838 7.838 7.884 -0.046 RESID 45 (G): N 114.403 114.403 111.567 2.836 RESID 45 (G): C 175.519 175.519 173.719 1.800 RESID 45 (G): CA 46.500 46.500 44.489 2.011 RESID 45 (G): H 7.742 7.742 8.598 -0.856 RESID 46 (K): N 123.585 123.585 119.767 3.818 RESID 46 (K): C 177.790 177.790 178.218 -0.428 RESID 46 (K): CA 58.700 58.700 57.911 0.789 RESID 46 (K): CB 32.200 32.200 33.230 -1.030 RESID 46 (K): H 8.942 8.942 8.020 0.922 RESID 47 (G): N 107.819 107.819 106.603 1.216 RESID 47 (G): C 174.298 174.298 173.851 0.447 RESID 47 (G): CA 44.300 44.300 44.520 -0.220 RESID 47 (G): H 8.670 8.670 7.802 0.868 RESID 48 (A): N 123.965 123.965 123.611 0.354 RESID 48 (A): C 177.189 177.189 177.191 -0.002 RESID 48 (A): CA 52.100 52.100 50.742 1.358 RESID 48 (A): CB 19.000 19.000 20.161 -1.161 RESID 48 (A): H 7.230 7.230 7.483 -0.253 RESID 49 (N): N 119.667 119.667 117.277 2.390 RESID 49 (N): C 175.797 175.797 176.846 -1.049 RESID 49 (N): CA 54.200 54.200 53.313 0.887 RESID 49 (N): CB 41.100 41.100 39.515 1.585 RESID 49 (N): H 8.526 8.526 8.770 -0.244 RESID 50 (E): N 112.272 112.272 123.138 -10.866 RESID 50 (E): C 178.128 178.128 178.632 -0.504 RESID 50 (E): CA 59.600 59.600 59.885 -0.285 RESID 50 (E): CB 29.300 29.300 29.722 -0.422 RESID 50 (E): H 7.814 7.814 9.014 -1.200 RESID 51 (S): N 113.952 113.952 115.888 -1.936 RESID 51 (S): C 177.874 177.874 176.729 1.145 RESID 51 (S): CA 61.100 61.100 61.111 -0.011 RESID 51 (S): CB 60.900 60.900 62.901 -2.001 RESID 51 (S): H 8.342 8.342 8.536 -0.194 RESID 52 (E): N 119.930 119.930 121.737 -1.807 RESID 52 (E): C 178.827 178.827 177.368 1.459 RESID 52 (E): CA 57.900 57.900 59.129 -1.229 RESID 52 (E): CB 29.300 29.300 29.427 -0.127 RESID 52 (E): H 7.806 7.806 8.409 -0.603 RESID 53 (K): N 118.112 118.112 117.434 0.678 RESID 53 (K): C 178.802 178.802 179.491 -0.689 RESID 53 (K): CA 60.000 60.000 58.527 1.473 RESID 53 (K): CB 32.200 32.200 32.791 -0.591 RESID 53 (K): H 7.670 7.670 7.531 0.139 RESID 54 (E): N 117.700 117.700 119.198 -1.498 RESID 54 (E): C 177.733 177.733 177.682 0.051 RESID 54 (E): CA 58.200 58.200 58.356 -0.156 RESID 54 (E): CB 29.300 29.300 29.726 -0.426 RESID 54 (E): H 7.934 7.934 8.311 -0.377 RESID 55 (A): N 120.395 120.395 121.341 -0.946 RESID 55 (A): CA 52.200 52.200 51.358 0.842 RESID 55 (A): CB 17.200 17.200 17.622 -0.422 RESID 55 (A): H 7.238 7.238 7.687 -0.449 RESID 56 (A): C 177.526 177.526 177.889 -0.363 RESID 56 (A): CA 55.600 55.600 53.958 1.642 RESID 56 (A): CB 19.600 19.600 18.803 0.797 RESID 57 (A): N 117.753 117.753 119.688 -1.935 RESID 57 (A): C 180.072 180.072 179.323 0.749 RESID 57 (A): CA 55.200 55.200 53.511 1.688 RESID 57 (A): CB 17.400 17.400 18.983 -1.583 RESID 57 (A): H 7.990 7.990 8.087 -0.097 RESID 58 (E): N 118.444 118.444 118.000 0.444 RESID 58 (E): C 179.225 179.225 177.976 1.249 RESID 58 (E): CA 59.600 59.600 58.545 1.055 RESID 58 (E): CB 28.900 28.900 28.969 -0.069 RESID 58 (E): H 7.582 7.582 8.656 -1.074 RESID 59 (T): N 119.842 119.842 114.600 5.242 RESID 59 (T): C 175.781 175.781 175.727 0.054 RESID 59 (T): CA 66.200 66.200 64.713 1.487 RESID 59 (T): CB 67.600 67.600 68.218 -0.618 RESID 59 (T): H 8.422 8.422 7.693 0.729 RESID 60 (A): N 122.454 122.454 124.220 -1.766 RESID 60 (A): C 178.583 178.583 178.954 -0.371 RESID 60 (A): CA 55.200 55.200 55.105 0.095 RESID 60 (A): CB 18.100 18.100 19.163 -1.063 RESID 60 (A): H 7.966 7.966 7.662 0.304 RESID 61 (Q): N 115.462 115.462 116.479 -1.017 RESID 61 (Q): C 178.101 178.101 177.952 0.149 RESID 61 (Q): CA 58.900 58.900 58.340 0.560 RESID 61 (Q): CB 28.100 28.100 28.351 -0.251 RESID 61 (Q): H 7.598 7.598 8.252 -0.654 RESID 62 (E): N 120.883 120.883 120.875 0.008 RESID 62 (E): C 174.071 174.071 178.505 -4.434 RESID 62 (E): CA 54.100 54.100 58.805 -4.705 RESID 62 (E): CB 30.300 30.300 29.940 0.360 RESID 62 (E): H 7.910 7.910 8.060 -0.150 RESID 63 (Y): N 118.888 118.888 120.774 -1.886 RESID 63 (Y): C 177.874 177.874 178.021 -0.147 RESID 63 (Y): CA 61.100 61.100 60.524 0.576 RESID 63 (Y): CB 39.500 39.500 38.695 0.805 RESID 63 (Y): H 8.182 8.182 7.926 0.256 RESID 64 (L): N 119.930 119.930 118.517 1.413 RESID 64 (L): C 178.536 178.536 177.586 0.950 RESID 64 (L): CA 57.900 57.900 56.374 1.526 RESID 64 (L): CB 38.900 38.900 42.027 -3.127 RESID 64 (L): H 7.806 7.806 8.352 -0.546 RESID 65 (R): N 117.322 117.322 115.942 1.380 RESID 65 (R): C 177.436 177.436 177.786 -0.350 RESID 65 (R): CA 58.600 58.600 57.091 1.509 RESID 65 (R): CB 30.400 30.400 30.863 -0.463 RESID 65 (R): H 8.054 8.054 7.646 0.408 RESID 66 (S): N 111.783 111.783 113.828 -2.045 RESID 66 (S): C 173.652 173.652 174.442 -0.790 RESID 66 (S): CA 58.900 58.900 58.636 0.264 RESID 66 (S): CB 63.800 63.800 64.139 -0.339 RESID 66 (S): H 7.550 7.550 7.695 -0.145 RESID 67 (H): N 124.135 124.135 123.524 0.611 RESID 67 (H): CA 55.700 55.700 55.925 -0.225 RESID 67 (H): CB 29.200 29.200 30.312 -1.112 RESID 67 (H): H 7.134 7.134 7.524 -0.390 RESID 68 (P): C 178.101 178.101 176.660 1.441 RESID 68 (P): CA 58.900 58.900 62.789 -3.889 RESID 68 (P): CB 29.900 29.900 32.379 -2.479 RESID 69 (G): N 115.697 115.697 108.220 7.477 RESID 69 (G): C 176.641 176.641 174.324 2.317 RESID 69 (G): CA 45.000 45.000 44.913 0.087 RESID 69 (G): H 7.926 7.926 7.242 0.684 RESID 70 (S): N 115.440 115.440 113.650 1.790 RESID 70 (S): C 173.277 173.277 174.153 -0.876 RESID 70 (S): CA 58.300 58.300 58.538 -0.238 RESID 70 (S): CB 64.300 64.300 62.039 2.261 RESID 70 (S): H 8.030 8.030 8.372 -0.342 RESID 71 (R): N 127.642 127.642 121.530 6.112 RESID 71 (R): C 175.849 175.849 175.750 0.099 RESID 71 (R): CA 53.900 53.900 54.824 -0.924 RESID 71 (R): CB 30.900 30.900 31.106 -0.206 RESID 71 (R): H 8.006 8.006 7.947 0.059 RESID 72 (D): N 120.975 120.975 119.393 1.582 RESID 72 (D): C 176.087 176.087 176.605 -0.518 RESID 72 (D): CA 54.500 54.500 53.877 0.623 RESID 72 (D): CB 40.900 40.900 41.400 -0.500 RESID 72 (D): H 8.182 8.182 8.553 -0.371 RESID 73 (L): N 121.535 121.535 122.586 -1.051 RESID 73 (L): C 177.020 177.020 176.436 0.584 RESID 73 (L): CA 55.000 55.000 55.256 -0.256 RESID 73 (L): CB 42.000 42.000 41.808 0.192 RESID 73 (L): H 8.014 8.014 8.451 -0.437 RESID 74 (D): N 120.525 120.525 117.901 2.624 RESID 74 (D): C 175.797 175.797 175.899 -0.102 RESID 74 (D): CA 54.200 54.200 53.694 0.506 RESID 74 (D): CB 41.000 41.000 41.568 -0.568 RESID 74 (D): H 8.134 8.134 7.809 0.325 RESID 75 (T): N 116.656 116.656 117.486 -0.830 RESID 75 (T): CA 59.700 59.700 61.135 -1.435 RESID 75 (T): CB 69.600 69.600 68.766 0.834 RESID 75 (T): H 7.814 7.814 8.147 -0.333 RESID 76 (P): C 174.538 174.538 175.576 -1.038 RESID 76 (P): CA 63.500 63.500 62.982 0.518 RESID 76 (P): CB 32.600 32.600 32.117 0.483 RESID 77 (I): N 121.402 121.402 122.335 -0.933 RESID 77 (I): C 176.132 176.132 175.403 0.729 RESID 77 (I): CA 59.100 59.100 60.515 -1.415 RESID 77 (I): CB 39.000 39.000 40.330 -1.330 RESID 77 (I): H 7.838 7.838 8.113 -0.275 RESID 78 (I): N 130.292 130.292 127.594 2.698 RESID 78 (I): C 175.084 175.084 174.901 0.183 RESID 78 (I): CA 59.900 59.900 59.257 0.643 RESID 78 (I): CB 39.000 39.000 39.907 -0.907 RESID 78 (I): H 8.910 8.910 8.526 0.384 RESID 79 (V): N 129.237 129.237 126.020 3.217 RESID 79 (V): C 175.907 175.907 175.540 0.367 RESID 79 (V): CA 63.200 63.200 61.663 1.537 RESID 79 (V): CB 31.700 31.700 31.296 0.404 RESID 79 (V): H 8.670 8.670 8.609 0.061 RESID 80 (V): N 128.354 128.354 129.138 -0.784 RESID 80 (V): C 172.823 172.823 174.341 -1.518 RESID 80 (V): CA 59.400 59.400 61.330 -1.930 RESID 80 (V): CB 32.600 32.600 35.145 -2.545 RESID 80 (V): H 9.598 9.598 8.013 1.585 RESID 81 (K): N 123.077 123.077 122.843 0.234 RESID 81 (K): C 178.101 178.101 174.889 3.212 RESID 81 (K): CA 54.400 54.400 53.640 0.760 RESID 81 (K): CB 34.300 34.300 35.925 -1.625 RESID 81 (K): H 8.198 8.198 8.622 -0.424 RESID 82 (Q): N 121.436 121.436 121.656 -0.220 RESID 82 (Q): C 177.068 177.068 175.980 1.088 RESID 82 (Q): CA 56.200 56.200 57.461 -1.260 RESID 82 (Q): CB 29.400 29.400 28.297 1.103 RESID 82 (Q): H 7.910 7.910 7.700 0.210 RESID 83 (G): N 110.688 110.688 112.740 -2.052 RESID 83 (G): C 173.348 173.348 174.203 -0.855 RESID 83 (G): CA 45.000 45.000 44.739 0.261 RESID 83 (G): H 8.382 8.382 8.188 0.194 RESID 84 (F): N 119.493 119.493 123.083 -3.590 RESID 84 (F): C 175.035 175.035 173.944 1.091 RESID 84 (F): CA 57.300 57.300 56.185 1.115 RESID 84 (F): CB 42.200 42.200 38.591 3.609 RESID 84 (F): H 7.910 7.910 7.377 0.533 RESID 85 (E): N 124.672 124.672 123.760 0.912 RESID 85 (E): CA 59.000 59.000 53.134 5.866 RESID 85 (E): CB 29.700 29.700 30.615 -0.915 RESID 85 (E): H 8.142 8.142 8.394 -0.252 RESID 87 (P): C 178.284 178.284 178.726 -0.442 RESID 87 (P): CA 64.100 64.100 65.461 -1.361 RESID 87 (P): CB 31.100 31.100 31.616 -0.516 RESID 88 (T): N 106.959 106.959 111.773 -4.814 RESID 88 (T): C 174.182 174.182 177.078 -2.896 RESID 88 (T): CA 62.900 62.900 65.148 -2.248 RESID 88 (T): CB 68.000 68.000 68.548 -0.548 RESID 88 (T): H 7.110 7.110 8.232 -1.122 RESID 89 (F): N 118.766 118.766 121.220 -2.454 RESID 89 (F): C 175.468 175.468 177.346 -1.878 RESID 89 (F): CA 59.800 59.800 61.664 -1.864 RESID 89 (F): CB 40.700 40.700 39.060 1.640 RESID 89 (F): H 7.198 7.198 8.041 -0.843 RESID 90 (T): N 107.050 107.050 113.247 -6.197 RESID 90 (T): C 177.260 177.260 175.594 1.666 RESID 90 (T): CA 64.600 64.600 64.328 0.272 RESID 90 (T): CB 67.900 67.900 68.052 -0.152 RESID 90 (T): H 7.446 7.446 7.825 -0.379 RESID 91 (G): N 106.738 106.738 107.630 -0.892 RESID 91 (G): C 174.422 174.422 174.982 -0.560 RESID 91 (G): CA 46.000 46.000 45.520 0.480 RESID 91 (G): H 7.646 7.646 7.249 0.397 RESID 92 (W): N 117.500 117.500 119.792 -2.292 RESID 92 (W): C 174.209 174.209 177.247 -3.038 RESID 92 (W): CA 56.900 56.900 58.246 -1.346 RESID 92 (W): CB 29.400 29.400 29.220 0.180 RESID 92 (W): H 6.790 6.790 6.586 0.204 RESID 93 (F): N 119.092 119.092 115.964 3.128 RESID 93 (F): C 175.953 175.953 176.034 -0.081 RESID 93 (F): CA 56.700 56.700 59.137 -2.437 RESID 93 (F): CB 40.300 40.300 39.291 1.008 RESID 93 (F): H 7.750 7.750 7.010 0.740 RESID 94 (M): N 121.554 121.554 120.593 0.961 RESID 94 (M): C 175.738 175.738 175.977 -0.239 RESID 94 (M): CA 57.600 57.600 56.261 1.339 RESID 94 (M): CB 32.000 32.000 34.251 -2.251 RESID 94 (M): H 8.654 8.654 8.895 -0.241 RESID 95 (A): N 119.777 119.777 123.162 -3.385 RESID 95 (A): C 175.441 175.441 175.908 -0.467 RESID 95 (A): CA 51.300 51.300 51.248 0.052 RESID 95 (A): CB 20.700 20.700 19.101 1.599 RESID 95 (A): H 7.750 7.750 8.076 -0.326 RESID 96 (W): N 120.813 120.813 123.898 -3.085 RESID 96 (W): C 175.488 175.488 174.395 1.093 RESID 96 (W): CA 57.700 57.700 56.008 1.692 RESID 96 (W): CB 30.400 30.400 30.872 -0.472 RESID 96 (W): H 8.254 8.254 8.512 -0.258 RESID 97 (D): N 117.140 117.140 128.002 -10.862 RESID 97 (D): CA 53.700 53.700 50.971 2.729 RESID 97 (D): CB 39.600 39.600 43.673 -4.073 RESID 97 (D): H 8.958 8.958 7.893 1.065 RESID 98 (P): C 174.071 174.071 176.507 -2.436 RESID 98 (P): CA 63.100 63.100 63.778 -0.678 RESID 98 (P): CB 32.400 32.400 32.209 0.192 RESID 99 (L): N 118.888 118.888 117.018 1.870 RESID 99 (L): C 177.519 177.519 175.688 1.831 RESID 99 (L): CA 54.400 54.400 53.874 0.526 RESID 99 (L): CB 40.500 40.500 40.962 -0.462 RESID 99 (L): H 8.182 8.182 7.482 0.700 RESID 100 (C): N 118.788 118.788 116.560 2.228 RESID 100 (C): C 174.685 174.685 174.230 0.455 RESID 100 (C): CA 60.800 60.800 58.168 2.632 RESID 100 (C): CB 27.400 27.400 27.556 -0.156 RESID 100 (C): H 6.862 6.862 7.332 -0.470 RESID 101 (W): N 117.558 117.558 122.252 -4.694 RESID 101 (W): C 176.478 176.478 175.129 1.349 RESID 101 (W): CA 54.400 54.400 55.985 -1.585 RESID 101 (W): CB 28.200 28.200 30.416 -2.216 RESID 101 (W): H 7.662 7.662 6.530 1.132 RESID 102 (S): N 115.626 115.626 114.301 1.325 RESID 102 (S): C 174.303 174.303 173.407 0.896 RESID 102 (S): CA 58.900 58.900 58.085 0.815 RESID 102 (S): CB 63.700 63.700 65.490 -1.790 RESID 102 (S): H 7.734 7.734 7.993 -0.259 RESID 103 (D): N 121.936 121.936 120.291 1.645 RESID 103 (D): CA 54.400 54.400 55.553 -1.153 RESID 103 (D): CB 40.600 40.600 40.062 0.538 RESID 103 (D): H 8.254 8.254 8.585 -0.331 RESID 104 (R): N 120.567 120.567 119.968 0.599 RESID 104 (R): C 176.177 176.177 176.952 -0.775 RESID 104 (R): CA 56.000 56.000 57.486 -1.486 RESID 104 (R): CB 30.300 30.300 30.695 -0.395 RESID 104 (R): H 7.910 7.910 8.107 -0.197 RESID 105 (K): N 121.805 121.805 117.332 4.473 RESID 105 (K): C 176.141 176.141 176.737 -0.596 RESID 105 (K): CA 56.100 56.100 57.103 -1.003 RESID 105 (K): CB 32.800 32.800 33.301 -0.501 RESID 105 (K): H 8.094 8.094 8.292 -0.198 RESID 106 (S): N 116.792 116.792 111.387 5.405 RESID 106 (S): C 172.841 172.841 173.526 -0.685 RESID 106 (S): CA 57.900 57.900 58.170 -0.270 RESID 106 (S): CB 63.800 63.800 63.596 0.204 RESID 106 (S): H 8.030 8.030 8.015 0.015 N HA C CA CB H RESID 3 (L): 0.658 ----- -0.875 -1.083 -0.638 -0.467 RESID 4 (F): -1.864 ----- 0.124 -0.892 2.508 0.198 RESID 5 (E): 2.281 ----- 0.089 1.960 -4.839 0.567 RESID 6 (C): 3.343 ----- 2.059 -0.737 -2.667 -0.475 RESID 7 (S): -1.730 ----- 0.127 1.012 -0.840 -0.313 RESID 8 (N): 5.058 ----- 2.641 2.716 -0.971 -0.519 RESID 9 (K): 2.485 ----- 1.650 3.310 -0.619 0.752 RESID 10 (T): -6.236 ----- 0.966 0.690 1.286 0.214 RESID 11 (G): -0.816 ----- -1.388 -0.270 ----- 0.333 RESID 12 (R): -1.240 ----- -2.545 -2.328 2.946 -1.184 RESID 13 (F): 2.970 ----- 0.080 1.700 0.379 0.269 RESID 14 (L): 6.146 ----- -1.869 0.558 4.513 0.525 RESID 15 (A): -2.656 ----- 0.968 -1.127 -1.496 -0.394 RESID 16 (T): 4.203 ----- -0.456 -0.256 0.413 0.832 RESID 17 (E): 3.005 ----- -0.090 1.573 -2.994 0.462 RESID 18 (I): 10.638 ----- 0.650 -0.680 -2.197 0.629 RESID 19 (V): 10.380 ----- 0.649 0.221 0.896 0.384 RESID 20 (D): 3.709 ----- 0.221 0.570 -2.946 0.840 RESID 21 (F): -6.735 ----- -0.051 -0.434 2.140 -2.114 RESID 22 (T): -1.896 ----- 0.166 -0.389 ----- 1.253 RESID 23 (Q): 0.481 ----- -0.313 -0.694 -1.591 0.400 RESID 24 (D): -3.994 ----- -2.480 -0.892 0.180 -0.722 RESID 25 (D): -2.745 ----- -0.362 -1.517 -0.590 -0.414 RESID 26 (L): 0.790 ----- 0.253 -0.064 -0.505 0.526 RESID 27 (D): 3.265 ----- 0.111 0.683 0.145 -0.028 RESID 28 (E): 2.111 ----- -0.559 -4.276 2.840 -0.631 RESID 29 (N): 6.348 ----- -0.757 4.424 -0.227 -0.330 RESID 30 (D): 7.507 ----- 1.632 -0.944 -3.405 0.493 RESID 31 (V): 1.498 ----- 1.406 1.134 -0.792 -0.450 RESID 32 (Y): -1.191 ----- -1.699 -0.176 ----- -0.232 RESID 33 (L): -0.903 ----- -1.642 -1.299 4.268 0.268 RESID 34 (L): 1.105 ----- -2.114 -0.754 3.209 1.493 RESID 35 (D): 3.179 ----- 2.328 -2.567 -1.521 1.346 RESID 36 (T): 4.397 ----- 1.085 -0.924 -3.083 0.405 RESID 37 (W): 0.180 ----- 0.218 2.406 -1.005 0.312 RESID 38 (D): -0.085 ----- -0.865 -0.196 0.550 0.461 RESID 39 (Q): -5.520 ----- -1.846 0.736 -3.663 -0.679 RESID 40 (I): 0.310 ----- 0.029 -1.714 -0.103 0.032 RESID 41 (F): -2.998 ----- -0.317 0.343 -0.609 1.174 RESID 42 (F): 1.803 ----- -1.499 0.305 2.949 0.787 RESID 43 (W): 4.787 ----- -0.978 3.442 9.291 0.834 RESID 44 (I): -5.365 ----- 0.071 -2.720 -0.104 -0.046 RESID 45 (G): 2.836 ----- 1.800 2.011 ----- -0.856 RESID 46 (K): 3.818 ----- -0.428 0.789 -1.030 0.922 RESID 47 (G): 1.216 ----- 0.447 -0.220 ----- 0.868 RESID 48 (A): 0.354 ----- -0.002 1.358 -1.161 -0.253 RESID 49 (N): 2.390 ----- -1.049 0.887 1.585 -0.244 RESID 50 (E): -10.866 ----- -0.504 -0.285 -0.422 -1.200 RESID 51 (S): -1.936 ----- 1.145 -0.011 -2.001 -0.194 RESID 52 (E): -1.807 ----- 1.459 -1.229 -0.127 -0.603 RESID 53 (K): 0.678 ----- -0.689 1.473 -0.591 0.139 RESID 54 (E): -1.498 ----- 0.051 -0.156 -0.426 -0.377 RESID 55 (A): -0.946 ----- ----- 0.842 -0.422 -0.449 RESID 56 (A): ----- ----- -0.363 1.642 0.797 ----- RESID 57 (A): -1.935 ----- 0.749 1.688 -1.583 -0.097 RESID 58 (E): 0.444 ----- 1.249 1.055 -0.069 -1.074 RESID 59 (T): 5.242 ----- 0.054 1.487 -0.618 0.729 RESID 60 (A): -1.766 ----- -0.371 0.095 -1.063 0.304 RESID 61 (Q): -1.017 ----- 0.149 0.560 -0.251 -0.654 RESID 62 (E): 0.008 ----- -4.434 -4.705 0.360 -0.150 RESID 63 (Y): -1.886 ----- -0.147 0.576 0.805 0.256 RESID 64 (L): 1.413 ----- 0.950 1.526 -3.127 -0.546 RESID 65 (R): 1.380 ----- -0.350 1.509 -0.463 0.408 RESID 66 (S): -2.045 ----- -0.790 0.264 -0.339 -0.145 RESID 67 (H): 0.611 ----- ----- -0.225 -1.112 -0.390 RESID 68 (P): ----- ----- 1.441 -3.889 -2.479 ----- RESID 69 (G): 7.477 ----- 2.317 0.087 ----- 0.684 RESID 70 (S): 1.790 ----- -0.876 -0.238 2.261 -0.342 RESID 71 (R): 6.112 ----- 0.099 -0.924 -0.206 0.059 RESID 72 (D): 1.582 ----- -0.518 0.623 -0.500 -0.371 RESID 73 (L): -1.051 ----- 0.584 -0.256 0.192 -0.437 RESID 74 (D): 2.624 ----- -0.102 0.506 -0.568 0.325 RESID 75 (T): -0.830 ----- ----- -1.435 0.834 -0.333 RESID 76 (P): ----- ----- -1.038 0.518 0.483 ----- RESID 77 (I): -0.933 ----- 0.729 -1.415 -1.330 -0.275 RESID 78 (I): 2.698 ----- 0.183 0.643 -0.907 0.384 RESID 79 (V): 3.217 ----- 0.367 1.537 0.404 0.061 RESID 80 (V): -0.784 ----- -1.518 -1.930 -2.545 1.585 RESID 81 (K): 0.234 ----- 3.212 0.760 -1.625 -0.424 RESID 82 (Q): -0.220 ----- 1.088 -1.260 1.103 0.210 RESID 83 (G): -2.052 ----- -0.855 0.261 ----- 0.194 RESID 84 (F): -3.590 ----- 1.091 1.115 3.609 0.533 RESID 85 (E): 0.912 ----- ----- 5.866 -0.915 -0.252 RESID 87 (P): ----- ----- -0.442 -1.361 -0.516 ----- RESID 88 (T): -4.814 ----- -2.896 -2.248 -0.548 -1.122 RESID 89 (F): -2.454 ----- -1.878 -1.864 1.640 -0.843 RESID 90 (T): -6.197 ----- 1.666 0.272 -0.152 -0.379 RESID 91 (G): -0.892 ----- -0.560 0.480 ----- 0.397 RESID 92 (W): -2.292 ----- -3.038 -1.346 0.180 0.204 RESID 93 (F): 3.128 ----- -0.081 -2.437 1.008 0.740 RESID 94 (M): 0.961 ----- -0.239 1.339 -2.251 -0.241 RESID 95 (A): -3.385 ----- -0.467 0.052 1.599 -0.326 RESID 96 (W): -3.085 ----- 1.093 1.692 -0.472 -0.258 RESID 97 (D): -10.862 ----- ----- 2.729 -4.073 1.065 RESID 98 (P): ----- ----- -2.436 -0.678 0.192 ----- RESID 99 (L): 1.870 ----- 1.831 0.526 -0.462 0.700 RESID 100 (C): 2.228 ----- 0.455 2.632 -0.156 -0.470 RESID 101 (W): -4.694 ----- 1.349 -1.585 -2.216 1.132 RESID 102 (S): 1.325 ----- 0.896 0.815 -1.790 -0.259 RESID 103 (D): 1.645 ----- ----- -1.153 0.538 -0.331 RESID 104 (R): 0.599 ----- -0.775 -1.486 -0.395 -0.197 RESID 105 (K): 4.473 ----- -0.596 -1.003 -0.501 -0.198 RESID 106 (S): 5.405 ----- -0.685 -0.270 0.204 0.015 DATA CS_STAT_INFO N RMS: 3.750 ppm Count: 99 Average Difference: -0.392 +/- 3.748 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.324 ppm Count: 98 Average Difference: 0.098 +/- 1.327 ppm DATA CS_STAT_INFO CA RMS: 1.647 ppm Count: 104 Average Difference: -0.072 +/- 1.653 ppm DATA CS_STAT_INFO CB RMS: 1.994 ppm Count: 96 Average Difference: 0.232 +/- 1.991 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 99 Average Difference: -0.040 +/- 0.642 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (R): N 117.187 117.187 121.002 -3.815 RESID 2 (R): C 172.315 172.315 175.098 -2.783 RESID 2 (R): CA 55.100 55.100 55.697 -0.598 RESID 2 (R): CB 29.000 29.000 30.121 -1.121 RESID 2 (R): H 7.766 7.766 8.312 -0.546 RESID 3 (L): N 125.426 125.426 122.010 3.416 RESID 3 (L): C 173.996 173.996 174.757 -0.761 RESID 3 (L): CA 52.600 52.600 54.616 -2.016 RESID 3 (L): CB 45.100 45.100 46.687 -1.587 RESID 3 (L): H 8.246 8.246 8.300 -0.054 RESID 4 (F): N 122.682 122.682 121.647 1.035 RESID 4 (F): C 175.512 175.512 174.867 0.645 RESID 4 (F): CA 55.700 55.700 54.778 0.922 RESID 4 (F): CB 41.800 41.800 39.887 1.913 RESID 4 (F): H 9.390 9.390 8.974 0.416 RESID 5 (E): N 125.826 125.826 122.475 3.351 RESID 5 (E): C 175.679 175.679 175.816 -0.137 RESID 5 (E): CA 56.400 56.400 53.788 2.612 RESID 5 (E): CB 29.400 29.400 32.270 -2.870 RESID 5 (E): H 9.190 9.190 8.934 0.256 RESID 6 (C): N 121.540 121.540 123.570 -2.030 RESID 6 (C): C 175.738 175.738 174.638 1.100 RESID 6 (C): CA 56.100 56.100 58.065 -1.965 RESID 6 (C): CB 28.200 28.200 28.454 -0.254 RESID 6 (C): H 8.158 8.158 8.742 -0.584 RESID 7 (S): N 116.299 116.299 119.768 -3.469 RESID 7 (S): C 173.277 173.277 173.260 0.017 RESID 7 (S): CA 58.300 58.300 57.590 0.710 RESID 7 (S): CB 64.300 64.300 64.099 0.201 RESID 7 (S): H 7.734 7.734 8.453 -0.719 RESID 8 (N): N 127.642 127.642 124.745 2.897 RESID 8 (N): C 177.812 177.812 174.253 3.559 RESID 8 (N): CA 55.900 55.900 53.195 2.705 RESID 8 (N): CB 39.200 39.200 40.299 -1.099 RESID 8 (N): H 8.006 8.006 8.702 -0.696 RESID 9 (K): N 122.472 122.472 119.487 2.985 RESID 9 (K): C 177.932 177.932 177.079 0.853 RESID 9 (K): CA 59.300 59.300 55.531 3.769 RESID 9 (K): CB 32.400 32.400 33.558 -1.158 RESID 9 (K): H 8.350 8.350 8.071 0.279 RESID 10 (T): N 109.478 109.478 115.704 -6.226 RESID 10 (T): C 175.241 175.241 174.859 0.382 RESID 10 (T): CA 62.400 62.400 62.035 0.365 RESID 10 (T): CB 69.700 69.700 68.641 1.059 RESID 10 (T): H 8.486 8.486 8.288 0.198 RESID 11 (G): N 110.146 110.146 110.251 -0.105 RESID 11 (G): C 172.717 172.717 174.483 -1.766 RESID 11 (G): CA 44.700 44.700 44.642 0.058 RESID 11 (G): H 8.014 8.014 7.718 0.296 RESID 12 (R): N 117.911 117.911 119.099 -1.188 RESID 12 (R): C 173.660 173.660 175.133 -1.473 RESID 12 (R): CA 53.800 53.800 55.545 -1.745 RESID 12 (R): CB 32.400 32.400 29.166 3.234 RESID 12 (R): H 7.342 7.342 8.541 -1.199 RESID 13 (F): N 122.082 122.082 120.030 2.052 RESID 13 (F): C 174.525 174.525 174.737 -0.212 RESID 13 (F): CA 58.700 58.700 54.871 3.829 RESID 13 (F): CB 38.900 38.900 38.865 0.035 RESID 13 (F): H 8.462 8.462 7.975 0.487 RESID 14 (L): N 129.559 129.559 122.555 7.004 RESID 14 (L): C 174.071 174.071 175.493 -1.422 RESID 14 (L): CA 54.100 54.100 53.978 0.122 RESID 14 (L): CB 45.500 45.500 42.984 2.516 RESID 14 (L): H 8.054 8.054 7.564 0.490 RESID 15 (A): N 126.873 126.873 129.638 -2.765 RESID 15 (A): C 176.826 176.826 175.511 1.315 RESID 15 (A): CA 49.900 49.900 51.039 -1.139 RESID 15 (A): CB 20.300 20.300 21.641 -1.341 RESID 15 (A): H 8.190 8.190 8.306 -0.116 RESID 16 (T): N 120.557 120.557 116.784 3.773 RESID 16 (T): C 173.449 173.449 174.227 -0.778 RESID 16 (T): CA 61.500 61.500 61.765 -0.265 RESID 16 (T): CB 70.500 70.500 69.412 1.088 RESID 16 (T): H 9.014 9.014 8.254 0.760 RESID 17 (E): N 129.862 129.862 127.303 2.559 RESID 17 (E): C 175.703 175.703 176.054 -0.351 RESID 17 (E): CA 56.900 56.900 55.745 1.155 RESID 17 (E): CB 29.200 29.200 30.632 -1.432 RESID 17 (E): H 9.118 9.118 8.444 0.674 RESID 18 (I): N 128.992 128.992 119.020 9.972 RESID 18 (I): C 175.994 175.994 175.519 0.475 RESID 18 (I): CA 59.600 59.600 60.439 -0.839 RESID 18 (I): CB 37.300 37.300 38.809 -1.509 RESID 18 (I): H 8.686 8.686 8.095 0.591 RESID 19 (V): N 127.812 127.812 117.148 10.664 RESID 19 (V): C 175.611 175.611 175.554 0.057 RESID 19 (V): CA 62.700 62.700 63.052 -0.352 RESID 19 (V): CB 32.000 32.000 31.132 0.868 RESID 19 (V): H 8.422 8.422 8.074 0.348 RESID 20 (D): N 123.008 123.008 121.973 1.035 RESID 20 (D): C 175.669 175.669 174.801 0.868 RESID 20 (D): CA 54.900 54.900 53.309 1.591 RESID 20 (D): CB 38.500 38.500 41.796 -3.296 RESID 20 (D): H 8.894 8.894 8.083 0.811 RESID 21 (F): N 112.724 112.724 120.788 -8.064 RESID 21 (F): C 174.706 174.706 175.466 -0.760 RESID 21 (F): CA 56.200 56.200 57.862 -1.663 RESID 21 (F): CB 41.000 41.000 38.622 2.378 RESID 21 (F): H 6.261 6.261 7.843 -1.582 RESID 22 (T): N 112.022 112.022 113.744 -1.722 RESID 22 (T): C 175.111 175.111 174.262 0.849 RESID 22 (T): CA 60.100 60.100 61.583 -1.483 RESID 22 (T): H 9.422 9.422 8.237 1.185 RESID 23 (Q): N 122.305 122.305 121.059 1.246 RESID 23 (Q): C 176.564 176.564 176.980 -0.416 RESID 23 (Q): CA 58.600 58.600 58.111 0.489 RESID 23 (Q): CB 26.900 26.900 28.636 -1.736 RESID 23 (Q): H 9.470 9.470 9.019 0.451 RESID 24 (D): N 114.251 114.251 120.229 -5.978 RESID 24 (D): C 174.839 174.839 177.363 -2.524 RESID 24 (D): CA 55.700 55.700 56.719 -1.019 RESID 24 (D): CB 40.500 40.500 40.678 -0.178 RESID 24 (D): H 7.534 7.534 8.873 -1.339 RESID 25 (D): N 116.046 116.046 118.293 -2.247 RESID 25 (D): C 176.087 176.087 175.813 0.274 RESID 25 (D): CA 54.500 54.500 55.160 -0.660 RESID 25 (D): CB 40.600 40.600 41.522 -0.922 RESID 25 (D): H 7.454 7.454 7.864 -0.410 RESID 26 (L): N 121.535 121.535 121.436 0.099 RESID 26 (L): C 176.343 176.343 175.138 1.205 RESID 26 (L): CA 55.000 55.000 54.060 0.940 RESID 26 (L): CB 41.300 41.300 42.529 -1.229 RESID 26 (L): H 8.014 8.014 7.528 0.486 RESID 27 (D): N 127.804 127.804 124.075 3.729 RESID 27 (D): C 176.947 176.947 177.150 -0.203 RESID 27 (D): CA 54.000 54.000 53.276 0.724 RESID 27 (D): CB 43.400 43.400 42.298 1.102 RESID 27 (D): H 8.326 8.326 8.355 -0.029 RESID 28 (E): N 123.641 123.641 122.018 1.623 RESID 28 (E): C 176.141 176.141 176.479 -0.338 RESID 28 (E): CA 54.500 54.500 59.639 -5.139 RESID 28 (E): CB 32.700 32.700 30.129 2.571 RESID 28 (E): H 8.278 8.278 8.908 -0.630 RESID 29 (N): N 120.901 120.901 116.553 4.348 RESID 29 (N): C 174.383 174.383 174.198 0.185 RESID 29 (N): CA 57.300 57.300 53.185 4.115 RESID 29 (N): CB 38.300 38.300 38.109 0.191 RESID 29 (N): H 8.022 8.022 8.336 -0.314 RESID 30 (D): N 125.016 125.016 119.528 5.488 RESID 30 (D): C 175.679 175.679 173.985 1.694 RESID 30 (D): CA 52.300 52.300 53.272 -0.972 RESID 30 (D): CB 41.000 41.000 44.475 -3.475 RESID 30 (D): H 8.142 8.142 7.556 0.586 RESID 31 (V): N 121.540 121.540 120.221 1.319 RESID 31 (V): C 175.675 175.675 174.911 0.764 RESID 31 (V): CA 62.000 62.000 61.570 0.430 RESID 31 (V): CB 32.800 32.800 32.932 -0.132 RESID 31 (V): H 8.158 8.158 8.433 -0.275 RESID 32 (Y): N 126.116 126.116 126.363 -0.247 RESID 32 (Y): C 173.449 173.449 174.519 -1.070 RESID 32 (Y): CA 56.000 56.000 56.194 -0.194 RESID 32 (Y): H 8.294 8.294 8.725 -0.431 RESID 33 (L): N 121.235 121.235 120.215 1.020 RESID 33 (L): C 174.948 174.948 175.950 -1.002 RESID 33 (L): CA 53.300 53.300 53.521 -0.221 RESID 33 (L): CB 45.700 45.700 43.092 2.608 RESID 33 (L): H 9.142 9.142 8.962 0.180 RESID 34 (L): N 127.452 127.452 125.926 1.526 RESID 34 (L): C 174.084 174.084 175.413 -1.329 RESID 34 (L): CA 53.200 53.200 54.027 -0.827 RESID 34 (L): CB 44.700 44.700 41.661 3.039 RESID 34 (L): H 9.686 9.686 8.276 1.410 RESID 35 (D): N 126.977 126.977 125.248 1.729 RESID 35 (D): C 177.009 177.009 175.225 1.784 RESID 35 (D): CA 52.600 52.600 54.862 -2.262 RESID 35 (D): CB 41.400 41.400 42.585 -1.185 RESID 35 (D): H 9.446 9.446 7.890 1.556 RESID 36 (T): N 118.735 118.735 119.314 -0.579 RESID 36 (T): C 175.252 175.252 175.760 -0.508 RESID 36 (T): CA 60.500 60.500 60.069 0.431 RESID 36 (T): CB 68.000 68.000 70.965 -2.965 RESID 36 (T): H 8.310 8.310 8.250 0.060 RESID 37 (W): N 122.289 122.289 124.043 -1.754 RESID 37 (W): C 177.189 177.189 175.212 1.977 RESID 37 (W): CA 61.500 61.500 60.009 1.491 RESID 37 (W): CB 28.800 28.800 29.369 -0.570 RESID 37 (W): H 9.022 9.022 8.782 0.240 RESID 38 (D): N 117.370 117.370 113.601 3.769 RESID 38 (D): C 175.290 175.290 175.640 -0.350 RESID 38 (D): CA 55.400 55.400 53.885 1.515 RESID 38 (D): CB 41.100 41.100 41.063 0.037 RESID 38 (D): H 8.518 8.518 7.931 0.587 RESID 39 (Q): N 111.522 111.522 118.989 -7.467 RESID 39 (Q): C 173.099 173.099 173.489 -0.390 RESID 39 (Q): CA 54.500 54.500 55.618 -1.118 RESID 39 (Q): CB 28.900 28.900 32.352 -3.452 RESID 39 (Q): H 7.118 7.118 7.241 -0.123 RESID 40 (I): N 121.103 121.103 124.817 -3.714 RESID 40 (I): C 174.406 174.406 173.967 0.439 RESID 40 (I): CA 58.900 58.900 60.116 -1.216 RESID 40 (I): CB 38.900 38.900 40.436 -1.536 RESID 40 (I): H 8.422 8.422 8.293 0.129 RESID 41 (F): N 123.856 123.856 126.813 -2.957 RESID 41 (F): C 174.537 174.537 175.124 -0.587 RESID 41 (F): CA 55.900 55.900 57.090 -1.190 RESID 41 (F): CB 42.200 42.200 40.496 1.704 RESID 41 (F): H 9.222 9.222 7.956 1.266 RESID 42 (F): N 127.400 127.400 123.390 4.010 RESID 42 (F): C 173.021 173.021 174.638 -1.617 RESID 42 (F): CA 56.300 56.300 56.739 -0.439 RESID 42 (F): CB 42.300 42.300 40.199 2.101 RESID 42 (F): H 9.358 9.358 9.030 0.328 RESID 43 (W): N 129.616 129.616 127.704 1.912 RESID 43 (W): C 174.538 174.538 174.733 -0.195 RESID 43 (W): CA 61.600 61.600 57.610 3.990 RESID 43 (W): CB 38.200 38.200 30.828 7.372 RESID 43 (W): H 9.646 9.646 8.968 0.678 RESID 44 (I): N 121.402 121.402 128.319 -6.917 RESID 44 (I): C 175.738 175.738 174.711 1.027 RESID 44 (I): CA 57.600 57.600 59.510 -1.910 RESID 44 (I): CB 39.100 39.100 38.924 0.176 RESID 44 (I): H 7.838 7.838 8.515 -0.677 RESID 45 (G): N 114.403 114.403 111.160 3.243 RESID 45 (G): C 175.519 175.519 174.365 1.154 RESID 45 (G): CA 46.500 46.500 44.337 2.163 RESID 45 (G): H 7.742 7.742 7.985 -0.243 RESID 46 (K): N 123.585 123.585 123.136 0.449 RESID 46 (K): C 177.790 177.790 178.276 -0.486 RESID 46 (K): CA 58.700 58.700 58.853 -0.153 RESID 46 (K): CB 32.200 32.200 32.493 -0.293 RESID 46 (K): H 8.942 8.942 8.097 0.845 RESID 47 (G): N 107.819 107.819 106.739 1.080 RESID 47 (G): C 174.298 174.298 174.880 -0.582 RESID 47 (G): CA 44.300 44.300 44.979 -0.679 RESID 47 (G): H 8.670 8.670 7.616 1.054 RESID 48 (A): N 123.965 123.965 123.464 0.501 RESID 48 (A): C 177.189 177.189 176.933 0.256 RESID 48 (A): CA 52.100 52.100 52.688 -0.588 RESID 48 (A): CB 19.000 19.000 19.435 -0.435 RESID 48 (A): H 7.230 7.230 7.281 -0.051 RESID 49 (N): N 119.667 119.667 118.604 1.063 RESID 49 (N): C 175.797 175.797 176.607 -0.810 RESID 49 (N): CA 54.200 54.200 52.865 1.335 RESID 49 (N): CB 41.100 41.100 39.641 1.459 RESID 49 (N): H 8.526 8.526 8.568 -0.042 RESID 50 (E): N 112.272 112.272 123.544 -11.272 RESID 50 (E): C 178.128 178.128 178.362 -0.234 RESID 50 (E): CA 59.600 59.600 59.876 -0.276 RESID 50 (E): CB 29.300 29.300 29.604 -0.304 RESID 50 (E): H 7.814 7.814 8.938 -1.124 RESID 51 (S): N 113.952 113.952 115.050 -1.098 RESID 51 (S): C 177.874 177.874 176.407 1.467 RESID 51 (S): CA 61.100 61.100 61.156 -0.056 RESID 51 (S): CB 60.900 60.900 63.033 -2.133 RESID 51 (S): H 8.342 8.342 8.070 0.272 RESID 52 (E): N 119.930 119.930 120.127 -0.197 RESID 52 (E): C 178.827 178.827 177.123 1.704 RESID 52 (E): CA 57.900 57.900 57.882 0.018 RESID 52 (E): CB 29.300 29.300 29.390 -0.090 RESID 52 (E): H 7.806 7.806 8.545 -0.739 RESID 53 (K): N 118.112 118.112 118.523 -0.411 RESID 53 (K): C 178.802 178.802 178.493 0.309 RESID 53 (K): CA 60.000 60.000 58.052 1.948 RESID 53 (K): CB 32.200 32.200 32.852 -0.652 RESID 53 (K): H 7.670 7.670 7.497 0.173 RESID 54 (E): N 117.700 117.700 119.660 -1.960 RESID 54 (E): C 177.733 177.733 177.059 0.674 RESID 54 (E): CA 58.200 58.200 57.439 0.761 RESID 54 (E): CB 29.300 29.300 30.301 -1.001 RESID 54 (E): H 7.934 7.934 8.177 -0.243 RESID 55 (A): N 120.395 120.395 122.355 -1.960 RESID 55 (A): CA 52.200 52.200 50.725 1.475 RESID 55 (A): CB 17.200 17.200 18.076 -0.876 RESID 55 (A): H 7.238 7.238 7.639 -0.401 RESID 56 (A): C 177.526 177.526 178.310 -0.784 RESID 56 (A): CA 55.600 55.600 53.851 1.749 RESID 56 (A): CB 19.600 19.600 18.906 0.694 RESID 57 (A): N 117.753 117.753 120.593 -2.840 RESID 57 (A): C 180.072 180.072 178.975 1.097 RESID 57 (A): CA 55.200 55.200 54.447 0.753 RESID 57 (A): CB 17.400 17.400 18.231 -0.831 RESID 57 (A): H 7.990 7.990 8.182 -0.192 RESID 58 (E): N 118.444 118.444 117.388 1.056 RESID 58 (E): C 179.225 179.225 178.755 0.470 RESID 58 (E): CA 59.600 59.600 58.428 1.172 RESID 58 (E): CB 28.900 28.900 28.894 0.006 RESID 58 (E): H 7.582 7.582 8.166 -0.584 RESID 59 (T): N 119.842 119.842 117.081 2.761 RESID 59 (T): C 175.781 175.781 176.069 -0.288 RESID 59 (T): CA 66.200 66.200 66.222 -0.021 RESID 59 (T): CB 67.600 67.600 68.062 -0.462 RESID 59 (T): H 8.422 8.422 7.591 0.831 RESID 60 (A): N 122.454 122.454 123.369 -0.915 RESID 60 (A): C 178.583 178.583 179.223 -0.640 RESID 60 (A): CA 55.200 55.200 55.068 0.133 RESID 60 (A): CB 18.100 18.100 17.837 0.263 RESID 60 (A): H 7.966 7.966 7.494 0.472 RESID 61 (Q): N 115.462 115.462 116.411 -0.949 RESID 61 (Q): C 178.101 178.101 178.369 -0.268 RESID 61 (Q): CA 58.900 58.900 57.714 1.186 RESID 61 (Q): CB 28.100 28.100 28.412 -0.312 RESID 61 (Q): H 7.598 7.598 7.945 -0.347 RESID 62 (E): N 120.883 120.883 121.956 -1.073 RESID 62 (E): C 174.071 174.071 178.933 -4.862 RESID 62 (E): CA 54.100 54.100 59.753 -5.653 RESID 62 (E): CB 30.300 30.300 29.683 0.617 RESID 62 (E): H 7.910 7.910 8.175 -0.265 RESID 63 (Y): N 118.888 118.888 119.848 -0.960 RESID 63 (Y): C 177.874 177.874 177.830 0.044 RESID 63 (Y): CA 61.100 61.100 59.748 1.352 RESID 63 (Y): CB 39.500 39.500 38.625 0.875 RESID 63 (Y): H 8.182 8.182 7.533 0.649 RESID 64 (L): N 119.930 119.930 119.460 0.470 RESID 64 (L): C 178.536 178.536 177.974 0.562 RESID 64 (L): CA 57.900 57.900 57.334 0.566 RESID 64 (L): CB 38.900 38.900 41.798 -2.898 RESID 64 (L): H 7.806 7.806 8.227 -0.421 RESID 65 (R): N 117.322 117.322 115.547 1.775 RESID 65 (R): C 177.436 177.436 177.466 -0.030 RESID 65 (R): CA 58.600 58.600 57.529 1.071 RESID 65 (R): CB 30.400 30.400 30.436 -0.036 RESID 65 (R): H 8.054 8.054 7.544 0.510 RESID 66 (S): N 111.783 111.783 113.449 -1.666 RESID 66 (S): C 173.652 173.652 175.008 -1.356 RESID 66 (S): CA 58.900 58.900 60.152 -1.252 RESID 66 (S): CB 63.800 63.800 63.681 0.119 RESID 66 (S): H 7.550 7.550 7.454 0.096 RESID 67 (H): N 124.135 124.135 123.966 0.169 RESID 67 (H): CA 55.700 55.700 56.089 -0.389 RESID 67 (H): CB 29.200 29.200 30.394 -1.194 RESID 67 (H): H 7.134 7.134 7.743 -0.609 RESID 68 (P): C 178.101 178.101 176.689 1.412 RESID 68 (P): CA 58.900 58.900 64.124 -5.224 RESID 68 (P): CB 29.900 29.900 31.703 -1.803 RESID 69 (G): N 115.697 115.697 105.477 10.220 RESID 69 (G): C 176.641 176.641 174.302 2.339 RESID 69 (G): CA 45.000 45.000 44.478 0.522 RESID 69 (G): H 7.926 7.926 6.951 0.975 RESID 70 (S): N 115.440 115.440 115.086 0.354 RESID 70 (S): C 173.277 173.277 174.204 -0.927 RESID 70 (S): CA 58.300 58.300 58.814 -0.514 RESID 70 (S): CB 64.300 64.300 61.980 2.320 RESID 70 (S): H 8.030 8.030 7.924 0.106 RESID 71 (R): N 127.642 127.642 119.605 8.037 RESID 71 (R): C 175.849 175.849 175.891 -0.042 RESID 71 (R): CA 53.900 53.900 55.822 -1.922 RESID 71 (R): CB 30.900 30.900 30.337 0.562 RESID 71 (R): H 8.006 8.006 8.074 -0.068 RESID 72 (D): N 120.975 120.975 119.490 1.485 RESID 72 (D): C 176.087 176.087 174.755 1.332 RESID 72 (D): CA 54.500 54.500 54.717 -0.217 RESID 72 (D): CB 40.900 40.900 41.569 -0.669 RESID 72 (D): H 8.182 8.182 8.415 -0.233 RESID 73 (L): N 121.535 121.535 122.462 -0.927 RESID 73 (L): C 177.020 177.020 176.185 0.835 RESID 73 (L): CA 55.000 55.000 53.456 1.544 RESID 73 (L): CB 42.000 42.000 42.155 -0.155 RESID 73 (L): H 8.014 8.014 8.202 -0.188 RESID 74 (D): N 120.525 120.525 119.397 1.128 RESID 74 (D): C 175.797 175.797 175.567 0.230 RESID 74 (D): CA 54.200 54.200 53.752 0.448 RESID 74 (D): CB 41.000 41.000 40.493 0.507 RESID 74 (D): H 8.134 8.134 8.030 0.104 RESID 75 (T): N 116.656 116.656 116.436 0.220 RESID 75 (T): CA 59.700 59.700 59.609 0.091 RESID 75 (T): CB 69.600 69.600 69.277 0.323 RESID 75 (T): H 7.814 7.814 7.913 -0.099 RESID 76 (P): C 174.538 174.538 175.728 -1.190 RESID 76 (P): CA 63.500 63.500 62.474 1.026 RESID 76 (P): CB 32.600 32.600 32.110 0.490 RESID 77 (I): N 121.402 121.402 123.429 -2.027 RESID 77 (I): C 176.132 176.132 175.450 0.682 RESID 77 (I): CA 59.100 59.100 60.775 -1.675 RESID 77 (I): CB 39.000 39.000 39.785 -0.785 RESID 77 (I): H 7.838 7.838 8.172 -0.334 RESID 78 (I): N 130.292 130.292 125.550 4.742 RESID 78 (I): C 175.084 175.084 174.428 0.656 RESID 78 (I): CA 59.900 59.900 60.435 -0.535 RESID 78 (I): CB 39.000 39.000 40.833 -1.833 RESID 78 (I): H 8.910 8.910 8.851 0.059 RESID 79 (V): N 129.237 129.237 126.353 2.884 RESID 79 (V): C 175.907 175.907 175.406 0.501 RESID 79 (V): CA 63.200 63.200 61.870 1.330 RESID 79 (V): CB 31.700 31.700 32.539 -0.839 RESID 79 (V): H 8.670 8.670 8.354 0.316 RESID 80 (V): N 128.354 128.354 127.521 0.833 RESID 80 (V): C 172.823 172.823 174.490 -1.667 RESID 80 (V): CA 59.400 59.400 60.791 -1.391 RESID 80 (V): CB 32.600 32.600 34.917 -2.317 RESID 80 (V): H 9.598 9.598 8.694 0.904 RESID 81 (K): N 123.077 123.077 123.088 -0.011 RESID 81 (K): C 178.101 178.101 174.925 3.176 RESID 81 (K): CA 54.400 54.400 54.332 0.068 RESID 81 (K): CB 34.300 34.300 34.690 -0.390 RESID 81 (K): H 8.198 8.198 8.528 -0.330 RESID 82 (Q): N 121.436 121.436 121.682 -0.246 RESID 82 (Q): C 177.068 177.068 176.099 0.969 RESID 82 (Q): CA 56.200 56.200 57.079 -0.879 RESID 82 (Q): CB 29.400 29.400 28.309 1.091 RESID 82 (Q): H 7.910 7.910 8.278 -0.368 RESID 83 (G): N 110.688 110.688 115.945 -5.257 RESID 83 (G): C 173.348 173.348 174.061 -0.713 RESID 83 (G): CA 45.000 45.000 44.916 0.084 RESID 83 (G): H 8.382 8.382 8.664 -0.282 RESID 84 (F): N 119.493 119.493 123.551 -4.058 RESID 84 (F): C 175.035 175.035 174.470 0.565 RESID 84 (F): CA 57.300 57.300 55.067 2.233 RESID 84 (F): CB 42.200 42.200 38.091 4.109 RESID 84 (F): H 7.910 7.910 6.504 1.406 RESID 85 (E): N 124.672 124.672 124.548 0.124 RESID 85 (E): CA 59.000 59.000 53.541 5.459 RESID 85 (E): CB 29.700 29.700 29.928 -0.228 RESID 85 (E): H 8.142 8.142 8.014 0.128 RESID 87 (P): C 178.284 178.284 177.912 0.372 RESID 87 (P): CA 64.100 64.100 65.376 -1.276 RESID 87 (P): CB 31.100 31.100 31.797 -0.697 RESID 88 (T): N 106.959 106.959 110.463 -3.504 RESID 88 (T): C 174.182 174.182 174.894 -0.712 RESID 88 (T): CA 62.900 62.900 61.813 1.087 RESID 88 (T): CB 68.000 68.000 68.096 -0.096 RESID 88 (T): H 7.110 7.110 8.000 -0.890 RESID 89 (F): N 118.766 118.766 118.946 -0.180 RESID 89 (F): C 175.468 175.468 176.139 -0.671 RESID 89 (F): CA 59.800 59.800 59.323 0.477 RESID 89 (F): CB 40.700 40.700 39.327 1.373 RESID 89 (F): H 7.198 7.198 7.467 -0.269 RESID 90 (T): N 107.050 107.050 110.475 -3.425 RESID 90 (T): C 177.260 177.260 175.379 1.881 RESID 90 (T): CA 64.600 64.600 61.275 3.325 RESID 90 (T): CB 67.900 67.900 68.124 -0.223 RESID 90 (T): H 7.446 7.446 7.365 0.081 RESID 91 (G): N 106.738 106.738 108.256 -1.518 RESID 91 (G): C 174.422 174.422 175.419 -0.997 RESID 91 (G): CA 46.000 46.000 45.285 0.715 RESID 91 (G): H 7.646 7.646 7.649 -0.003 RESID 92 (W): N 117.500 117.500 119.700 -2.200 RESID 92 (W): C 174.209 174.209 176.565 -2.356 RESID 92 (W): CA 56.900 56.900 57.808 -0.908 RESID 92 (W): CB 29.400 29.400 29.171 0.229 RESID 92 (W): H 6.790 6.790 6.767 0.023 RESID 93 (F): N 119.092 119.092 118.425 0.667 RESID 93 (F): C 175.953 175.953 176.118 -0.165 RESID 93 (F): CA 56.700 56.700 58.498 -1.798 RESID 93 (F): CB 40.300 40.300 38.803 1.497 RESID 93 (F): H 7.750 7.750 7.383 0.367 RESID 94 (M): N 121.554 121.554 124.096 -2.542 RESID 94 (M): C 175.738 175.738 176.680 -0.942 RESID 94 (M): CA 57.600 57.600 57.467 0.133 RESID 94 (M): CB 32.000 32.000 32.741 -0.741 RESID 94 (M): H 8.654 8.654 8.788 -0.134 RESID 95 (A): N 119.777 119.777 122.131 -2.354 RESID 95 (A): C 175.441 175.441 175.707 -0.266 RESID 95 (A): CA 51.300 51.300 51.444 -0.144 RESID 95 (A): CB 20.700 20.700 18.955 1.745 RESID 95 (A): H 7.750 7.750 8.095 -0.345 RESID 96 (W): N 120.813 120.813 122.241 -1.428 RESID 96 (W): C 175.488 175.488 174.357 1.131 RESID 96 (W): CA 57.700 57.700 56.127 1.573 RESID 96 (W): CB 30.400 30.400 30.189 0.211 RESID 96 (W): H 8.254 8.254 7.895 0.359 RESID 97 (D): N 117.140 117.140 128.874 -11.734 RESID 97 (D): CA 53.700 53.700 50.504 3.196 RESID 97 (D): CB 39.600 39.600 42.887 -3.287 RESID 97 (D): H 8.958 8.958 7.998 0.960 RESID 98 (P): C 174.071 174.071 176.791 -2.720 RESID 98 (P): CA 63.100 63.100 64.023 -0.923 RESID 98 (P): CB 32.400 32.400 32.126 0.274 RESID 99 (L): N 118.888 118.888 116.286 2.602 RESID 99 (L): C 177.519 177.519 177.049 0.470 RESID 99 (L): CA 54.400 54.400 54.173 0.227 RESID 99 (L): CB 40.500 40.500 41.281 -0.781 RESID 99 (L): H 8.182 8.182 8.075 0.107 RESID 100 (C): N 118.788 118.788 116.271 2.517 RESID 100 (C): C 174.685 174.685 173.815 0.870 RESID 100 (C): CA 60.800 60.800 58.392 2.408 RESID 100 (C): CB 27.400 27.400 27.759 -0.359 RESID 100 (C): H 6.862 6.862 7.230 -0.368 RESID 101 (W): N 117.558 117.558 121.322 -3.764 RESID 101 (W): C 176.478 176.478 174.830 1.648 RESID 101 (W): CA 54.400 54.400 55.654 -1.254 RESID 101 (W): CB 28.200 28.200 30.580 -2.380 RESID 101 (W): H 7.662 7.662 7.266 0.396 RESID 102 (S): N 115.626 115.626 117.082 -1.456 RESID 102 (S): C 174.303 174.303 173.467 0.836 RESID 102 (S): CA 58.900 58.900 57.188 1.712 RESID 102 (S): CB 63.700 63.700 65.879 -2.179 RESID 102 (S): H 7.734 7.734 8.157 -0.423 RESID 103 (D): N 121.936 121.936 119.845 2.091 RESID 103 (D): CA 54.400 54.400 54.103 0.297 RESID 103 (D): CB 40.600 40.600 39.908 0.692 RESID 103 (D): H 8.254 8.254 8.484 -0.230 RESID 104 (R): N 120.567 120.567 122.104 -1.537 RESID 104 (R): C 176.177 176.177 177.489 -1.312 RESID 104 (R): CA 56.000 56.000 57.834 -1.834 RESID 104 (R): CB 30.300 30.300 30.286 0.014 RESID 104 (R): H 7.910 7.910 8.522 -0.612 RESID 105 (K): N 121.805 121.805 117.203 4.602 RESID 105 (K): C 176.141 176.141 176.525 -0.384 RESID 105 (K): CA 56.100 56.100 57.606 -1.506 RESID 105 (K): CB 32.800 32.800 33.762 -0.962 RESID 105 (K): H 8.094 8.094 8.241 -0.147 RESID 106 (S): N 116.792 116.792 110.761 6.031 RESID 106 (S): C 172.841 172.841 172.920 -0.079 RESID 106 (S): CA 57.900 57.900 58.087 -0.187 RESID 106 (S): CB 63.800 63.800 64.020 -0.220 RESID 106 (S): H 8.030 8.030 7.985 0.045 N HA C CA CB H RESID 3 (L): 3.416 ----- -0.761 -2.016 -1.587 -0.054 RESID 4 (F): 1.035 ----- 0.645 0.922 1.913 0.416 RESID 5 (E): 3.351 ----- -0.137 2.612 -2.870 0.256 RESID 6 (C): -2.030 ----- 1.100 -1.965 -0.254 -0.584 RESID 7 (S): -3.469 ----- 0.017 0.710 0.201 -0.719 RESID 8 (N): 2.897 ----- 3.559 2.705 -1.099 -0.696 RESID 9 (K): 2.985 ----- 0.853 3.769 -1.158 0.279 RESID 10 (T): -6.226 ----- 0.382 0.365 1.059 0.198 RESID 11 (G): -0.105 ----- -1.766 0.058 ----- 0.296 RESID 12 (R): -1.188 ----- -1.473 -1.745 3.234 -1.199 RESID 13 (F): 2.052 ----- -0.212 3.829 0.035 0.487 RESID 14 (L): 7.004 ----- -1.422 0.122 2.516 0.490 RESID 15 (A): -2.765 ----- 1.315 -1.139 -1.341 -0.116 RESID 16 (T): 3.773 ----- -0.778 -0.265 1.088 0.760 RESID 17 (E): 2.559 ----- -0.351 1.155 -1.432 0.674 RESID 18 (I): 9.972 ----- 0.475 -0.839 -1.509 0.591 RESID 19 (V): 10.664 ----- 0.057 -0.352 0.868 0.348 RESID 20 (D): 1.035 ----- 0.868 1.591 -3.296 0.811 RESID 21 (F): -8.064 ----- -0.760 -1.663 2.378 -1.582 RESID 22 (T): -1.722 ----- 0.849 -1.483 ----- 1.185 RESID 23 (Q): 1.246 ----- -0.416 0.489 -1.736 0.451 RESID 24 (D): -5.978 ----- -2.524 -1.019 -0.178 -1.339 RESID 25 (D): -2.247 ----- 0.274 -0.660 -0.922 -0.410 RESID 26 (L): 0.099 ----- 1.205 0.940 -1.229 0.486 RESID 27 (D): 3.729 ----- -0.203 0.724 1.102 -0.029 RESID 28 (E): 1.623 ----- -0.338 -5.139 2.571 -0.630 RESID 29 (N): 4.348 ----- 0.185 4.115 0.191 -0.314 RESID 30 (D): 5.488 ----- 1.694 -0.972 -3.475 0.586 RESID 31 (V): 1.319 ----- 0.764 0.430 -0.132 -0.275 RESID 32 (Y): -0.247 ----- -1.070 -0.194 ----- -0.431 RESID 33 (L): 1.020 ----- -1.002 -0.221 2.608 0.180 RESID 34 (L): 1.526 ----- -1.329 -0.827 3.039 1.410 RESID 35 (D): 1.729 ----- 1.784 -2.262 -1.185 1.556 RESID 36 (T): -0.579 ----- -0.508 0.431 -2.965 0.060 RESID 37 (W): -1.754 ----- 1.977 1.491 -0.570 0.240 RESID 38 (D): 3.769 ----- -0.350 1.515 0.037 0.587 RESID 39 (Q): -7.467 ----- -0.390 -1.118 -3.452 -0.123 RESID 40 (I): -3.714 ----- 0.439 -1.216 -1.536 0.129 RESID 41 (F): -2.957 ----- -0.587 -1.190 1.704 1.266 RESID 42 (F): 4.010 ----- -1.617 -0.439 2.101 0.328 RESID 43 (W): 1.912 ----- -0.195 3.990 7.372 0.678 RESID 44 (I): -6.917 ----- 1.027 -1.910 0.176 -0.677 RESID 45 (G): 3.243 ----- 1.154 2.163 ----- -0.243 RESID 46 (K): 0.449 ----- -0.486 -0.153 -0.293 0.845 RESID 47 (G): 1.080 ----- -0.582 -0.679 ----- 1.054 RESID 48 (A): 0.501 ----- 0.256 -0.588 -0.435 -0.051 RESID 49 (N): 1.063 ----- -0.810 1.335 1.459 -0.042 RESID 50 (E): -11.272 ----- -0.234 -0.276 -0.304 -1.124 RESID 51 (S): -1.098 ----- 1.467 -0.056 -2.133 0.272 RESID 52 (E): -0.197 ----- 1.704 0.018 -0.090 -0.739 RESID 53 (K): -0.411 ----- 0.309 1.948 -0.652 0.173 RESID 54 (E): -1.960 ----- 0.674 0.761 -1.001 -0.243 RESID 55 (A): -1.960 ----- ----- 1.475 -0.876 -0.401 RESID 56 (A): ----- ----- -0.784 1.749 0.694 ----- RESID 57 (A): -2.840 ----- 1.097 0.753 -0.831 -0.192 RESID 58 (E): 1.056 ----- 0.470 1.172 0.006 -0.584 RESID 59 (T): 2.761 ----- -0.288 -0.021 -0.462 0.831 RESID 60 (A): -0.915 ----- -0.640 0.133 0.263 0.472 RESID 61 (Q): -0.949 ----- -0.268 1.186 -0.312 -0.347 RESID 62 (E): -1.073 ----- -4.862 -5.653 0.617 -0.265 RESID 63 (Y): -0.960 ----- 0.044 1.352 0.875 0.649 RESID 64 (L): 0.470 ----- 0.562 0.566 -2.898 -0.421 RESID 65 (R): 1.775 ----- -0.030 1.071 -0.036 0.510 RESID 66 (S): -1.666 ----- -1.356 -1.252 0.119 0.096 RESID 67 (H): 0.169 ----- ----- -0.389 -1.194 -0.609 RESID 68 (P): ----- ----- 1.412 -5.224 -1.803 ----- RESID 69 (G): 10.220 ----- 2.339 0.522 ----- 0.975 RESID 70 (S): 0.354 ----- -0.927 -0.514 2.320 0.106 RESID 71 (R): 8.037 ----- -0.042 -1.922 0.562 -0.068 RESID 72 (D): 1.485 ----- 1.332 -0.217 -0.669 -0.233 RESID 73 (L): -0.927 ----- 0.835 1.544 -0.155 -0.188 RESID 74 (D): 1.128 ----- 0.230 0.448 0.507 0.104 RESID 75 (T): 0.220 ----- ----- 0.091 0.323 -0.099 RESID 76 (P): ----- ----- -1.190 1.026 0.490 ----- RESID 77 (I): -2.027 ----- 0.682 -1.675 -0.785 -0.334 RESID 78 (I): 4.742 ----- 0.656 -0.535 -1.833 0.059 RESID 79 (V): 2.884 ----- 0.501 1.330 -0.839 0.316 RESID 80 (V): 0.833 ----- -1.667 -1.391 -2.317 0.904 RESID 81 (K): -0.011 ----- 3.176 0.068 -0.390 -0.330 RESID 82 (Q): -0.246 ----- 0.969 -0.879 1.091 -0.368 RESID 83 (G): -5.257 ----- -0.713 0.084 ----- -0.282 RESID 84 (F): -4.058 ----- 0.565 2.233 4.109 1.406 RESID 85 (E): 0.124 ----- ----- 5.459 -0.228 0.128 RESID 87 (P): ----- ----- 0.372 -1.276 -0.697 ----- RESID 88 (T): -3.504 ----- -0.712 1.087 -0.096 -0.890 RESID 89 (F): -0.180 ----- -0.671 0.477 1.373 -0.269 RESID 90 (T): -3.425 ----- 1.881 3.325 -0.223 0.081 RESID 91 (G): -1.518 ----- -0.997 0.715 ----- -0.003 RESID 92 (W): -2.200 ----- -2.356 -0.908 0.229 0.023 RESID 93 (F): 0.667 ----- -0.165 -1.798 1.497 0.367 RESID 94 (M): -2.542 ----- -0.942 0.133 -0.741 -0.134 RESID 95 (A): -2.354 ----- -0.266 -0.144 1.745 -0.345 RESID 96 (W): -1.428 ----- 1.131 1.573 0.211 0.359 RESID 97 (D): -11.734 ----- ----- 3.196 -3.287 0.960 RESID 98 (P): ----- ----- -2.720 -0.923 0.274 ----- RESID 99 (L): 2.602 ----- 0.470 0.227 -0.781 0.107 RESID 100 (C): 2.517 ----- 0.870 2.408 -0.359 -0.368 RESID 101 (W): -3.764 ----- 1.648 -1.254 -2.380 0.396 RESID 102 (S): -1.456 ----- 0.836 1.712 -2.179 -0.423 RESID 103 (D): 2.091 ----- ----- 0.297 0.692 -0.230 RESID 104 (R): -1.537 ----- -1.312 -1.834 0.014 -0.612 RESID 105 (K): 4.602 ----- -0.384 -1.506 -0.962 -0.147 RESID 106 (S): 6.031 ----- -0.079 -0.187 -0.220 0.045 DATA CS_STAT_INFO N RMS: 3.843 ppm Count: 99 Average Difference: -0.090 +/- 3.862 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.257 ppm Count: 98 Average Difference: -0.007 +/- 1.264 ppm DATA CS_STAT_INFO CA RMS: 1.787 ppm Count: 104 Average Difference: -0.145 +/- 1.790 ppm DATA CS_STAT_INFO CB RMS: 1.710 ppm Count: 96 Average Difference: 0.123 +/- 1.714 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 99 Average Difference: -0.057 +/- 0.598 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (R): N 117.187 117.187 121.305 -4.118 RESID 2 (R): C 172.315 172.315 174.764 -2.449 RESID 2 (R): CA 55.100 55.100 55.205 -0.105 RESID 2 (R): CB 29.000 29.000 31.040 -2.040 RESID 2 (R): H 7.766 7.766 8.458 -0.692 RESID 3 (L): N 125.426 125.426 118.102 7.324 RESID 3 (L): C 173.996 173.996 174.743 -0.747 RESID 3 (L): CA 52.600 52.600 54.471 -1.871 RESID 3 (L): CB 45.100 45.100 45.848 -0.748 RESID 3 (L): H 8.246 8.246 7.921 0.325 RESID 4 (F): N 122.682 122.682 119.336 3.346 RESID 4 (F): C 175.512 175.512 174.140 1.372 RESID 4 (F): CA 55.700 55.700 56.904 -1.204 RESID 4 (F): CB 41.800 41.800 42.516 -0.716 RESID 4 (F): H 9.390 9.390 9.023 0.367 RESID 5 (E): N 125.826 125.826 121.170 4.656 RESID 5 (E): C 175.679 175.679 176.104 -0.425 RESID 5 (E): CA 56.400 56.400 54.325 2.075 RESID 5 (E): CB 29.400 29.400 33.517 -4.117 RESID 5 (E): H 9.190 9.190 8.367 0.823 RESID 6 (C): N 121.540 121.540 121.661 -0.121 RESID 6 (C): C 175.738 175.738 174.945 0.793 RESID 6 (C): CA 56.100 56.100 60.662 -4.562 RESID 6 (C): CB 28.200 28.200 28.489 -0.289 RESID 6 (C): H 8.158 8.158 8.751 -0.593 RESID 7 (S): N 116.299 116.299 113.622 2.677 RESID 7 (S): C 173.277 173.277 172.741 0.536 RESID 7 (S): CA 58.300 58.300 57.898 0.402 RESID 7 (S): CB 64.300 64.300 64.725 -0.424 RESID 7 (S): H 7.734 7.734 8.398 -0.664 RESID 8 (N): N 127.642 127.642 122.788 4.854 RESID 8 (N): C 177.812 177.812 174.443 3.369 RESID 8 (N): CA 55.900 55.900 52.559 3.341 RESID 8 (N): CB 39.200 39.200 39.272 -0.072 RESID 8 (N): H 8.006 8.006 8.404 -0.398 RESID 9 (K): N 122.472 122.472 120.858 1.614 RESID 9 (K): C 177.932 177.932 177.387 0.545 RESID 9 (K): CA 59.300 59.300 56.634 2.666 RESID 9 (K): CB 32.400 32.400 33.490 -1.090 RESID 9 (K): H 8.350 8.350 8.311 0.039 RESID 10 (T): N 109.478 109.478 116.859 -7.381 RESID 10 (T): C 175.241 175.241 174.327 0.914 RESID 10 (T): CA 62.400 62.400 61.507 0.894 RESID 10 (T): CB 69.700 69.700 67.074 2.626 RESID 10 (T): H 8.486 8.486 8.671 -0.185 RESID 11 (G): N 110.146 110.146 113.601 -3.455 RESID 11 (G): C 172.717 172.717 172.735 -0.018 RESID 11 (G): CA 44.700 44.700 45.815 -1.115 RESID 11 (G): H 8.014 8.014 8.014 0.000 RESID 12 (R): N 117.911 117.911 119.244 -1.333 RESID 12 (R): C 173.660 173.660 176.181 -2.521 RESID 12 (R): CA 53.800 53.800 55.397 -1.597 RESID 12 (R): CB 32.400 32.400 29.631 2.769 RESID 12 (R): H 7.342 7.342 7.866 -0.524 RESID 13 (F): N 122.082 122.082 119.728 2.354 RESID 13 (F): C 174.525 174.525 174.809 -0.284 RESID 13 (F): CA 58.700 58.700 56.583 2.117 RESID 13 (F): CB 38.900 38.900 38.269 0.631 RESID 13 (F): H 8.462 8.462 8.166 0.296 RESID 14 (L): N 129.559 129.559 122.623 6.936 RESID 14 (L): C 174.071 174.071 175.641 -1.570 RESID 14 (L): CA 54.100 54.100 54.622 -0.522 RESID 14 (L): CB 45.500 45.500 42.428 3.072 RESID 14 (L): H 8.054 8.054 7.449 0.605 RESID 15 (A): N 126.873 126.873 130.917 -4.044 RESID 15 (A): C 176.826 176.826 176.000 0.826 RESID 15 (A): CA 49.900 49.900 50.938 -1.038 RESID 15 (A): CB 20.300 20.300 22.140 -1.840 RESID 15 (A): H 8.190 8.190 7.936 0.254 RESID 16 (T): N 120.557 120.557 116.978 3.579 RESID 16 (T): C 173.449 173.449 174.350 -0.901 RESID 16 (T): CA 61.500 61.500 61.691 -0.192 RESID 16 (T): CB 70.500 70.500 69.246 1.254 RESID 16 (T): H 9.014 9.014 8.651 0.363 RESID 17 (E): N 129.862 129.862 126.304 3.558 RESID 17 (E): C 175.703 175.703 175.991 -0.288 RESID 17 (E): CA 56.900 56.900 55.231 1.669 RESID 17 (E): CB 29.200 29.200 29.564 -0.364 RESID 17 (E): H 9.118 9.118 8.855 0.263 RESID 18 (I): N 128.992 128.992 118.087 10.905 RESID 18 (I): C 175.994 175.994 175.853 0.141 RESID 18 (I): CA 59.600 59.600 60.796 -1.196 RESID 18 (I): CB 37.300 37.300 38.629 -1.329 RESID 18 (I): H 8.686 8.686 8.001 0.685 RESID 19 (V): N 127.812 127.812 117.275 10.537 RESID 19 (V): C 175.611 175.611 175.350 0.261 RESID 19 (V): CA 62.700 62.700 62.717 -0.017 RESID 19 (V): CB 32.000 32.000 31.274 0.726 RESID 19 (V): H 8.422 8.422 8.275 0.147 RESID 20 (D): N 123.008 123.008 119.832 3.176 RESID 20 (D): C 175.669 175.669 174.900 0.769 RESID 20 (D): CA 54.900 54.900 54.947 -0.047 RESID 20 (D): CB 38.500 38.500 41.580 -3.079 RESID 20 (D): H 8.894 8.894 8.041 0.853 RESID 21 (F): N 112.724 112.724 119.316 -6.592 RESID 21 (F): C 174.706 174.706 175.523 -0.817 RESID 21 (F): CA 56.200 56.200 57.392 -1.192 RESID 21 (F): CB 41.000 41.000 40.896 0.104 RESID 21 (F): H 6.261 6.261 8.087 -1.826 RESID 22 (T): N 112.022 112.022 112.857 -0.835 RESID 22 (T): C 175.111 175.111 173.920 1.191 RESID 22 (T): CA 60.100 60.100 60.968 -0.868 RESID 22 (T): H 9.422 9.422 8.173 1.249 RESID 23 (Q): N 122.305 122.305 121.706 0.599 RESID 23 (Q): C 176.564 176.564 176.594 -0.030 RESID 23 (Q): CA 58.600 58.600 58.748 -0.148 RESID 23 (Q): CB 26.900 26.900 28.423 -1.523 RESID 23 (Q): H 9.470 9.470 8.850 0.620 RESID 24 (D): N 114.251 114.251 119.463 -5.212 RESID 24 (D): C 174.839 174.839 177.147 -2.308 RESID 24 (D): CA 55.700 55.700 56.644 -0.944 RESID 24 (D): CB 40.500 40.500 40.492 0.007 RESID 24 (D): H 7.534 7.534 8.325 -0.791 RESID 25 (D): N 116.046 116.046 117.697 -1.651 RESID 25 (D): C 176.087 176.087 175.510 0.577 RESID 25 (D): CA 54.500 54.500 54.168 0.332 RESID 25 (D): CB 40.600 40.600 41.254 -0.654 RESID 25 (D): H 7.454 7.454 7.598 -0.144 RESID 26 (L): N 121.535 121.535 121.819 -0.284 RESID 26 (L): C 176.343 176.343 175.920 0.423 RESID 26 (L): CA 55.000 55.000 53.886 1.114 RESID 26 (L): CB 41.300 41.300 41.989 -0.689 RESID 26 (L): H 8.014 8.014 7.516 0.498 RESID 27 (D): N 127.804 127.804 123.628 4.176 RESID 27 (D): C 176.947 176.947 176.508 0.439 RESID 27 (D): CA 54.000 54.000 53.880 0.120 RESID 27 (D): CB 43.400 43.400 42.268 1.132 RESID 27 (D): H 8.326 8.326 8.227 0.099 RESID 28 (E): N 123.641 123.641 120.964 2.677 RESID 28 (E): C 176.141 176.141 176.476 -0.335 RESID 28 (E): CA 54.500 54.500 59.159 -4.659 RESID 28 (E): CB 32.700 32.700 30.268 2.432 RESID 28 (E): H 8.278 8.278 8.825 -0.547 RESID 29 (N): N 120.901 120.901 115.225 5.676 RESID 29 (N): C 174.383 174.383 174.336 0.047 RESID 29 (N): CA 57.300 57.300 52.305 4.995 RESID 29 (N): CB 38.300 38.300 38.655 -0.355 RESID 29 (N): H 8.022 8.022 8.269 -0.247 RESID 30 (D): N 125.016 125.016 117.856 7.160 RESID 30 (D): C 175.679 175.679 174.752 0.927 RESID 30 (D): CA 52.300 52.300 53.005 -0.705 RESID 30 (D): CB 41.000 41.000 44.361 -3.361 RESID 30 (D): H 8.142 8.142 7.599 0.543 RESID 31 (V): N 121.540 121.540 119.711 1.829 RESID 31 (V): C 175.675 175.675 174.681 0.994 RESID 31 (V): CA 62.000 62.000 61.164 0.836 RESID 31 (V): CB 32.800 32.800 31.448 1.353 RESID 31 (V): H 8.158 8.158 8.582 -0.424 RESID 32 (Y): N 126.116 126.116 125.763 0.353 RESID 32 (Y): C 173.449 173.449 174.727 -1.278 RESID 32 (Y): CA 56.000 56.000 56.427 -0.427 RESID 32 (Y): H 8.294 8.294 8.250 0.044 RESID 33 (L): N 121.235 121.235 119.029 2.206 RESID 33 (L): C 174.948 174.948 175.025 -0.077 RESID 33 (L): CA 53.300 53.300 53.033 0.267 RESID 33 (L): CB 45.700 45.700 42.335 3.365 RESID 33 (L): H 9.142 9.142 8.355 0.787 RESID 34 (L): N 127.452 127.452 124.063 3.389 RESID 34 (L): C 174.084 174.084 174.814 -0.730 RESID 34 (L): CA 53.200 53.200 54.420 -1.220 RESID 34 (L): CB 44.700 44.700 41.999 2.701 RESID 34 (L): H 9.686 9.686 7.618 2.068 RESID 35 (D): N 126.977 126.977 126.601 0.376 RESID 35 (D): C 177.009 177.009 174.896 2.113 RESID 35 (D): CA 52.600 52.600 52.698 -0.098 RESID 35 (D): CB 41.400 41.400 41.465 -0.065 RESID 35 (D): H 9.446 9.446 7.528 1.918 RESID 36 (T): N 118.735 118.735 115.721 3.014 RESID 36 (T): C 175.252 175.252 175.928 -0.676 RESID 36 (T): CA 60.500 60.500 60.260 0.240 RESID 36 (T): CB 68.000 68.000 69.613 -1.613 RESID 36 (T): H 8.310 8.310 7.650 0.660 RESID 37 (W): N 122.289 122.289 124.238 -1.949 RESID 37 (W): C 177.189 177.189 176.397 0.792 RESID 37 (W): CA 61.500 61.500 59.846 1.653 RESID 37 (W): CB 28.800 28.800 29.793 -0.993 RESID 37 (W): H 9.022 9.022 8.765 0.257 RESID 38 (D): N 117.370 117.370 114.883 2.487 RESID 38 (D): C 175.290 175.290 175.978 -0.688 RESID 38 (D): CA 55.400 55.400 55.028 0.373 RESID 38 (D): CB 41.100 41.100 41.552 -0.452 RESID 38 (D): H 8.518 8.518 8.234 0.284 RESID 39 (Q): N 111.522 111.522 118.788 -7.266 RESID 39 (Q): C 173.099 173.099 174.576 -1.477 RESID 39 (Q): CA 54.500 54.500 55.069 -0.569 RESID 39 (Q): CB 28.900 28.900 30.433 -1.533 RESID 39 (Q): H 7.118 7.118 7.527 -0.409 RESID 40 (I): N 121.103 121.103 124.633 -3.530 RESID 40 (I): C 174.406 174.406 175.649 -1.243 RESID 40 (I): CA 58.900 58.900 61.870 -2.970 RESID 40 (I): CB 38.900 38.900 36.739 2.161 RESID 40 (I): H 8.422 8.422 8.300 0.122 RESID 41 (F): N 123.856 123.856 125.665 -1.809 RESID 41 (F): C 174.537 174.537 174.726 -0.189 RESID 41 (F): CA 55.900 55.900 54.037 1.863 RESID 41 (F): CB 42.200 42.200 39.383 2.817 RESID 41 (F): H 9.222 9.222 8.717 0.505 RESID 42 (F): N 127.400 127.400 119.531 7.869 RESID 42 (F): C 173.021 173.021 174.170 -1.149 RESID 42 (F): CA 56.300 56.300 57.245 -0.945 RESID 42 (F): CB 42.300 42.300 42.989 -0.689 RESID 42 (F): H 9.358 9.358 9.040 0.318 RESID 43 (W): N 129.616 129.616 127.119 2.497 RESID 43 (W): C 174.538 174.538 175.149 -0.611 RESID 43 (W): CA 61.600 61.600 56.535 5.065 RESID 43 (W): CB 38.200 38.200 30.656 7.544 RESID 43 (W): H 9.646 9.646 8.933 0.713 RESID 44 (I): N 121.402 121.402 128.790 -7.388 RESID 44 (I): C 175.738 175.738 175.165 0.573 RESID 44 (I): CA 57.600 57.600 60.707 -3.107 RESID 44 (I): CB 39.100 39.100 39.266 -0.166 RESID 44 (I): H 7.838 7.838 7.786 0.052 RESID 45 (G): N 114.403 114.403 111.018 3.385 RESID 45 (G): C 175.519 175.519 173.408 2.111 RESID 45 (G): CA 46.500 46.500 44.037 2.463 RESID 45 (G): H 7.742 7.742 8.231 -0.489 RESID 46 (K): N 123.585 123.585 120.483 3.102 RESID 46 (K): C 177.790 177.790 178.484 -0.694 RESID 46 (K): CA 58.700 58.700 57.599 1.101 RESID 46 (K): CB 32.200 32.200 33.529 -1.329 RESID 46 (K): H 8.942 8.942 7.966 0.976 RESID 47 (G): N 107.819 107.819 108.173 -0.354 RESID 47 (G): C 174.298 174.298 173.154 1.144 RESID 47 (G): CA 44.300 44.300 44.399 -0.099 RESID 47 (G): H 8.670 8.670 7.503 1.167 RESID 48 (A): N 123.965 123.965 122.390 1.575 RESID 48 (A): C 177.189 177.189 177.238 -0.049 RESID 48 (A): CA 52.100 52.100 51.255 0.845 RESID 48 (A): CB 19.000 19.000 19.897 -0.897 RESID 48 (A): H 7.230 7.230 7.308 -0.078 RESID 49 (N): N 119.667 119.667 118.167 1.500 RESID 49 (N): C 175.797 175.797 176.591 -0.794 RESID 49 (N): CA 54.200 54.200 53.812 0.388 RESID 49 (N): CB 41.100 41.100 39.350 1.750 RESID 49 (N): H 8.526 8.526 8.665 -0.139 RESID 50 (E): N 112.272 112.272 125.575 -13.303 RESID 50 (E): C 178.128 178.128 178.382 -0.254 RESID 50 (E): CA 59.600 59.600 58.776 0.823 RESID 50 (E): CB 29.300 29.300 29.771 -0.471 RESID 50 (E): H 7.814 7.814 8.961 -1.147 RESID 51 (S): N 113.952 113.952 115.579 -1.627 RESID 51 (S): C 177.874 177.874 175.456 2.418 RESID 51 (S): CA 61.100 61.100 61.159 -0.059 RESID 51 (S): CB 60.900 60.900 63.071 -2.171 RESID 51 (S): H 8.342 8.342 8.005 0.337 RESID 52 (E): N 119.930 119.930 120.086 -0.156 RESID 52 (E): C 178.827 178.827 176.862 1.965 RESID 52 (E): CA 57.900 57.900 58.499 -0.599 RESID 52 (E): CB 29.300 29.300 30.075 -0.775 RESID 52 (E): H 7.806 7.806 8.243 -0.437 RESID 53 (K): N 118.112 118.112 119.417 -1.305 RESID 53 (K): C 178.802 178.802 179.493 -0.691 RESID 53 (K): CA 60.000 60.000 58.858 1.142 RESID 53 (K): CB 32.200 32.200 32.443 -0.243 RESID 53 (K): H 7.670 7.670 7.647 0.023 RESID 54 (E): N 117.700 117.700 119.901 -2.201 RESID 54 (E): C 177.733 177.733 177.606 0.127 RESID 54 (E): CA 58.200 58.200 58.516 -0.316 RESID 54 (E): CB 29.300 29.300 29.632 -0.332 RESID 54 (E): H 7.934 7.934 8.347 -0.413 RESID 55 (A): N 120.395 120.395 121.202 -0.807 RESID 55 (A): CA 52.200 52.200 50.970 1.230 RESID 55 (A): CB 17.200 17.200 17.572 -0.372 RESID 55 (A): H 7.238 7.238 8.127 -0.889 RESID 56 (A): C 177.526 177.526 178.297 -0.771 RESID 56 (A): CA 55.600 55.600 54.756 0.844 RESID 56 (A): CB 19.600 19.600 18.583 1.017 RESID 57 (A): N 117.753 117.753 119.138 -1.385 RESID 57 (A): C 180.072 180.072 179.038 1.034 RESID 57 (A): CA 55.200 55.200 54.064 1.136 RESID 57 (A): CB 17.400 17.400 18.489 -1.089 RESID 57 (A): H 7.990 7.990 7.837 0.153 RESID 58 (E): N 118.444 118.444 118.719 -0.275 RESID 58 (E): C 179.225 179.225 178.579 0.646 RESID 58 (E): CA 59.600 59.600 59.352 0.248 RESID 58 (E): CB 28.900 28.900 29.137 -0.237 RESID 58 (E): H 7.582 7.582 8.457 -0.875 RESID 59 (T): N 119.842 119.842 115.419 4.423 RESID 59 (T): C 175.781 175.781 176.071 -0.290 RESID 59 (T): CA 66.200 66.200 65.687 0.513 RESID 59 (T): CB 67.600 67.600 68.107 -0.507 RESID 59 (T): H 8.422 8.422 8.497 -0.075 RESID 60 (A): N 122.454 122.454 124.363 -1.909 RESID 60 (A): C 178.583 178.583 179.458 -0.875 RESID 60 (A): CA 55.200 55.200 54.927 0.273 RESID 60 (A): CB 18.100 18.100 17.768 0.332 RESID 60 (A): H 7.966 7.966 7.386 0.580 RESID 61 (Q): N 115.462 115.462 117.640 -2.178 RESID 61 (Q): C 178.101 178.101 177.996 0.105 RESID 61 (Q): CA 58.900 58.900 58.245 0.655 RESID 61 (Q): CB 28.100 28.100 28.087 0.013 RESID 61 (Q): H 7.598 7.598 7.620 -0.022 RESID 62 (E): N 120.883 120.883 121.299 -0.416 RESID 62 (E): C 174.071 174.071 178.770 -4.699 RESID 62 (E): CA 54.100 54.100 59.634 -5.534 RESID 62 (E): CB 30.300 30.300 29.589 0.711 RESID 62 (E): H 7.910 7.910 7.917 -0.007 RESID 63 (Y): N 118.888 118.888 119.057 -0.169 RESID 63 (Y): C 177.874 177.874 177.898 -0.024 RESID 63 (Y): CA 61.100 61.100 61.183 -0.083 RESID 63 (Y): CB 39.500 39.500 38.434 1.066 RESID 63 (Y): H 8.182 8.182 7.710 0.472 RESID 64 (L): N 119.930 119.930 118.707 1.223 RESID 64 (L): C 178.536 178.536 177.829 0.707 RESID 64 (L): CA 57.900 57.900 56.795 1.105 RESID 64 (L): CB 38.900 38.900 41.785 -2.885 RESID 64 (L): H 7.806 7.806 7.224 0.582 RESID 65 (R): N 117.322 117.322 117.189 0.133 RESID 65 (R): C 177.436 177.436 178.384 -0.948 RESID 65 (R): CA 58.600 58.600 58.358 0.242 RESID 65 (R): CB 30.400 30.400 30.044 0.356 RESID 65 (R): H 8.054 8.054 7.772 0.282 RESID 66 (S): N 111.783 111.783 111.580 0.203 RESID 66 (S): C 173.652 173.652 174.503 -0.851 RESID 66 (S): CA 58.900 58.900 59.044 -0.144 RESID 66 (S): CB 63.800 63.800 63.915 -0.115 RESID 66 (S): H 7.550 7.550 7.515 0.035 RESID 67 (H): N 124.135 124.135 123.381 0.754 RESID 67 (H): CA 55.700 55.700 56.320 -0.620 RESID 67 (H): CB 29.200 29.200 30.350 -1.150 RESID 67 (H): H 7.134 7.134 7.417 -0.283 RESID 68 (P): C 178.101 178.101 176.917 1.184 RESID 68 (P): CA 58.900 58.900 63.523 -4.623 RESID 68 (P): CB 29.900 29.900 31.820 -1.920 RESID 69 (G): N 115.697 115.697 106.694 9.003 RESID 69 (G): C 176.641 176.641 174.604 2.037 RESID 69 (G): CA 45.000 45.000 44.954 0.046 RESID 69 (G): H 7.926 7.926 7.540 0.386 RESID 70 (S): N 115.440 115.440 114.261 1.179 RESID 70 (S): C 173.277 173.277 174.467 -1.190 RESID 70 (S): CA 58.300 58.300 57.994 0.306 RESID 70 (S): CB 64.300 64.300 62.141 2.159 RESID 70 (S): H 8.030 8.030 7.655 0.375 RESID 71 (R): N 127.642 127.642 121.226 6.416 RESID 71 (R): C 175.849 175.849 176.189 -0.340 RESID 71 (R): CA 53.900 53.900 55.855 -1.955 RESID 71 (R): CB 30.900 30.900 30.657 0.243 RESID 71 (R): H 8.006 8.006 8.058 -0.052 RESID 72 (D): N 120.975 120.975 118.256 2.719 RESID 72 (D): C 176.087 176.087 176.532 -0.445 RESID 72 (D): CA 54.500 54.500 53.684 0.816 RESID 72 (D): CB 40.900 40.900 42.050 -1.149 RESID 72 (D): H 8.182 8.182 8.552 -0.370 RESID 73 (L): N 121.535 121.535 122.394 -0.859 RESID 73 (L): C 177.020 177.020 175.958 1.062 RESID 73 (L): CA 55.000 55.000 54.605 0.395 RESID 73 (L): CB 42.000 42.000 41.711 0.289 RESID 73 (L): H 8.014 8.014 8.526 -0.512 RESID 74 (D): N 120.525 120.525 120.195 0.330 RESID 74 (D): C 175.797 175.797 175.430 0.367 RESID 74 (D): CA 54.200 54.200 53.791 0.409 RESID 74 (D): CB 41.000 41.000 41.576 -0.576 RESID 74 (D): H 8.134 8.134 7.836 0.298 RESID 75 (T): N 116.656 116.656 117.375 -0.719 RESID 75 (T): CA 59.700 59.700 60.286 -0.586 RESID 75 (T): CB 69.600 69.600 69.098 0.502 RESID 75 (T): H 7.814 7.814 8.048 -0.234 RESID 76 (P): C 174.538 174.538 175.761 -1.223 RESID 76 (P): CA 63.500 63.500 62.637 0.863 RESID 76 (P): CB 32.600 32.600 32.370 0.230 RESID 77 (I): N 121.402 121.402 121.575 -0.173 RESID 77 (I): C 176.132 176.132 175.526 0.606 RESID 77 (I): CA 59.100 59.100 60.562 -1.462 RESID 77 (I): CB 39.000 39.000 40.017 -1.017 RESID 77 (I): H 7.838 7.838 7.992 -0.154 RESID 78 (I): N 130.292 130.292 128.402 1.890 RESID 78 (I): C 175.084 175.084 174.689 0.395 RESID 78 (I): CA 59.900 59.900 59.612 0.288 RESID 78 (I): CB 39.000 39.000 39.695 -0.695 RESID 78 (I): H 8.910 8.910 8.295 0.615 RESID 79 (V): N 129.237 129.237 126.395 2.842 RESID 79 (V): C 175.907 175.907 175.798 0.109 RESID 79 (V): CA 63.200 63.200 61.861 1.339 RESID 79 (V): CB 31.700 31.700 32.051 -0.351 RESID 79 (V): H 8.670 8.670 8.519 0.151 RESID 80 (V): N 128.354 128.354 128.181 0.173 RESID 80 (V): C 172.823 172.823 174.573 -1.750 RESID 80 (V): CA 59.400 59.400 61.025 -1.625 RESID 80 (V): CB 32.600 32.600 35.595 -2.995 RESID 80 (V): H 9.598 9.598 9.374 0.224 RESID 81 (K): N 123.077 123.077 122.148 0.929 RESID 81 (K): C 178.101 178.101 175.041 3.060 RESID 81 (K): CA 54.400 54.400 53.302 1.098 RESID 81 (K): CB 34.300 34.300 34.961 -0.661 RESID 81 (K): H 8.198 8.198 8.481 -0.283 RESID 82 (Q): N 121.436 121.436 121.829 -0.393 RESID 82 (Q): C 177.068 177.068 176.103 0.965 RESID 82 (Q): CA 56.200 56.200 56.333 -0.133 RESID 82 (Q): CB 29.400 29.400 27.731 1.669 RESID 82 (Q): H 7.910 7.910 8.489 -0.579 RESID 83 (G): N 110.688 110.688 114.583 -3.895 RESID 83 (G): C 173.348 173.348 175.207 -1.859 RESID 83 (G): CA 45.000 45.000 45.005 -0.005 RESID 83 (G): H 8.382 8.382 9.573 -1.191 RESID 84 (F): N 119.493 119.493 123.970 -4.477 RESID 84 (F): C 175.035 175.035 174.904 0.131 RESID 84 (F): CA 57.300 57.300 55.240 2.060 RESID 84 (F): CB 42.200 42.200 36.737 5.463 RESID 84 (F): H 7.910 7.910 7.446 0.464 RESID 85 (E): N 124.672 124.672 122.951 1.721 RESID 85 (E): CA 59.000 59.000 53.686 5.314 RESID 85 (E): CB 29.700 29.700 31.372 -1.672 RESID 85 (E): H 8.142 8.142 7.858 0.284 RESID 87 (P): C 178.284 178.284 178.768 -0.484 RESID 87 (P): CA 64.100 64.100 66.037 -1.937 RESID 87 (P): CB 31.100 31.100 31.584 -0.484 RESID 88 (T): N 106.959 106.959 110.264 -3.305 RESID 88 (T): C 174.182 174.182 176.570 -2.388 RESID 88 (T): CA 62.900 62.900 64.427 -1.526 RESID 88 (T): CB 68.000 68.000 68.686 -0.686 RESID 88 (T): H 7.110 7.110 8.265 -1.155 RESID 89 (F): N 118.766 118.766 120.926 -2.160 RESID 89 (F): C 175.468 175.468 177.553 -2.085 RESID 89 (F): CA 59.800 59.800 59.967 -0.167 RESID 89 (F): CB 40.700 40.700 38.768 1.932 RESID 89 (F): H 7.198 7.198 7.990 -0.792 RESID 90 (T): N 107.050 107.050 112.481 -5.431 RESID 90 (T): C 177.260 177.260 177.126 0.134 RESID 90 (T): CA 64.600 64.600 64.736 -0.136 RESID 90 (T): CB 67.900 67.900 67.941 -0.041 RESID 90 (T): H 7.446 7.446 7.629 -0.183 RESID 91 (G): N 106.738 106.738 109.330 -2.592 RESID 91 (G): C 174.422 174.422 175.262 -0.840 RESID 91 (G): CA 46.000 46.000 46.554 -0.554 RESID 91 (G): H 7.646 7.646 7.940 -0.294 RESID 92 (W): N 117.500 117.500 121.305 -3.805 RESID 92 (W): C 174.209 174.209 177.156 -2.947 RESID 92 (W): CA 56.900 56.900 57.877 -0.977 RESID 92 (W): CB 29.400 29.400 29.364 0.036 RESID 92 (W): H 6.790 6.790 7.550 -0.760 RESID 93 (F): N 119.092 119.092 116.666 2.426 RESID 93 (F): C 175.953 175.953 176.595 -0.642 RESID 93 (F): CA 56.700 56.700 59.301 -2.601 RESID 93 (F): CB 40.300 40.300 39.326 0.974 RESID 93 (F): H 7.750 7.750 7.567 0.183 RESID 94 (M): N 121.554 121.554 120.747 0.807 RESID 94 (M): C 175.738 175.738 175.718 0.020 RESID 94 (M): CA 57.600 57.600 56.298 1.302 RESID 94 (M): CB 32.000 32.000 33.958 -1.958 RESID 94 (M): H 8.654 8.654 9.270 -0.616 RESID 95 (A): N 119.777 119.777 122.311 -2.534 RESID 95 (A): C 175.441 175.441 176.039 -0.598 RESID 95 (A): CA 51.300 51.300 51.467 -0.167 RESID 95 (A): CB 20.700 20.700 19.075 1.625 RESID 95 (A): H 7.750 7.750 8.057 -0.307 RESID 96 (W): N 120.813 120.813 122.837 -2.024 RESID 96 (W): C 175.488 175.488 174.906 0.582 RESID 96 (W): CA 57.700 57.700 55.941 1.759 RESID 96 (W): CB 30.400 30.400 29.602 0.798 RESID 96 (W): H 8.254 8.254 8.141 0.113 RESID 97 (D): N 117.140 117.140 129.135 -11.995 RESID 97 (D): CA 53.700 53.700 51.469 2.231 RESID 97 (D): CB 39.600 39.600 42.906 -3.306 RESID 97 (D): H 8.958 8.958 7.844 1.114 RESID 98 (P): C 174.071 174.071 176.480 -2.409 RESID 98 (P): CA 63.100 63.100 63.529 -0.429 RESID 98 (P): CB 32.400 32.400 32.032 0.368 RESID 99 (L): N 118.888 118.888 118.490 0.398 RESID 99 (L): C 177.519 177.519 176.622 0.897 RESID 99 (L): CA 54.400 54.400 54.982 -0.582 RESID 99 (L): CB 40.500 40.500 41.883 -1.383 RESID 99 (L): H 8.182 8.182 7.922 0.260 RESID 100 (C): N 118.788 118.788 113.801 4.987 RESID 100 (C): C 174.685 174.685 173.614 1.071 RESID 100 (C): CA 60.800 60.800 57.766 3.034 RESID 100 (C): CB 27.400 27.400 27.451 -0.051 RESID 100 (C): H 6.862 6.862 7.404 -0.542 RESID 101 (W): N 117.558 117.558 121.437 -3.879 RESID 101 (W): C 176.478 176.478 175.219 1.259 RESID 101 (W): CA 54.400 54.400 56.538 -2.138 RESID 101 (W): CB 28.200 28.200 30.040 -1.840 RESID 101 (W): H 7.662 7.662 7.171 0.491 RESID 102 (S): N 115.626 115.626 115.549 0.077 RESID 102 (S): C 174.303 174.303 173.293 1.010 RESID 102 (S): CA 58.900 58.900 57.870 1.030 RESID 102 (S): CB 63.700 63.700 65.585 -1.885 RESID 102 (S): H 7.734 7.734 8.234 -0.500 RESID 103 (D): N 121.936 121.936 120.200 1.736 RESID 103 (D): CA 54.400 54.400 54.094 0.306 RESID 103 (D): CB 40.600 40.600 40.225 0.375 RESID 103 (D): H 8.254 8.254 8.454 -0.200 RESID 104 (R): N 120.567 120.567 121.289 -0.722 RESID 104 (R): C 176.177 176.177 177.004 -0.827 RESID 104 (R): CA 56.000 56.000 57.376 -1.376 RESID 104 (R): CB 30.300 30.300 29.989 0.311 RESID 104 (R): H 7.910 7.910 8.331 -0.421 RESID 105 (K): N 121.805 121.805 118.638 3.167 RESID 105 (K): C 176.141 176.141 177.060 -0.919 RESID 105 (K): CA 56.100 56.100 57.472 -1.372 RESID 105 (K): CB 32.800 32.800 33.204 -0.404 RESID 105 (K): H 8.094 8.094 8.243 -0.149 RESID 106 (S): N 116.792 116.792 109.674 7.118 RESID 106 (S): C 172.841 172.841 172.801 0.040 RESID 106 (S): CA 57.900 57.900 59.015 -1.115 RESID 106 (S): CB 63.800 63.800 64.837 -1.037 RESID 106 (S): H 8.030 8.030 8.064 -0.034 N HA C CA CB H RESID 3 (L): 7.324 ----- -0.747 -1.871 -0.748 0.325 RESID 4 (F): 3.346 ----- 1.372 -1.204 -0.716 0.367 RESID 5 (E): 4.656 ----- -0.425 2.075 -4.117 0.823 RESID 6 (C): -0.121 ----- 0.793 -4.562 -0.289 -0.593 RESID 7 (S): 2.677 ----- 0.536 0.402 -0.424 -0.664 RESID 8 (N): 4.854 ----- 3.369 3.341 -0.072 -0.398 RESID 9 (K): 1.614 ----- 0.545 2.666 -1.090 0.039 RESID 10 (T): -7.381 ----- 0.914 0.894 2.626 -0.185 RESID 11 (G): -3.455 ----- -0.018 -1.115 ----- 0.000 RESID 12 (R): -1.333 ----- -2.521 -1.597 2.769 -0.524 RESID 13 (F): 2.354 ----- -0.284 2.117 0.631 0.296 RESID 14 (L): 6.936 ----- -1.570 -0.522 3.072 0.605 RESID 15 (A): -4.044 ----- 0.826 -1.038 -1.840 0.254 RESID 16 (T): 3.579 ----- -0.901 -0.192 1.254 0.363 RESID 17 (E): 3.558 ----- -0.288 1.669 -0.364 0.263 RESID 18 (I): 10.905 ----- 0.141 -1.196 -1.329 0.685 RESID 19 (V): 10.537 ----- 0.261 -0.017 0.726 0.147 RESID 20 (D): 3.176 ----- 0.769 -0.047 -3.079 0.853 RESID 21 (F): -6.592 ----- -0.817 -1.192 0.104 -1.826 RESID 22 (T): -0.835 ----- 1.191 -0.868 ----- 1.249 RESID 23 (Q): 0.599 ----- -0.030 -0.148 -1.523 0.620 RESID 24 (D): -5.212 ----- -2.308 -0.944 0.007 -0.791 RESID 25 (D): -1.651 ----- 0.577 0.332 -0.654 -0.144 RESID 26 (L): -0.284 ----- 0.423 1.114 -0.689 0.498 RESID 27 (D): 4.176 ----- 0.439 0.120 1.132 0.099 RESID 28 (E): 2.677 ----- -0.335 -4.659 2.432 -0.547 RESID 29 (N): 5.676 ----- 0.047 4.995 -0.355 -0.247 RESID 30 (D): 7.160 ----- 0.927 -0.705 -3.361 0.543 RESID 31 (V): 1.829 ----- 0.994 0.836 1.353 -0.424 RESID 32 (Y): 0.353 ----- -1.278 -0.427 ----- 0.044 RESID 33 (L): 2.206 ----- -0.077 0.267 3.365 0.787 RESID 34 (L): 3.389 ----- -0.730 -1.220 2.701 2.068 RESID 35 (D): 0.376 ----- 2.113 -0.098 -0.065 1.918 RESID 36 (T): 3.014 ----- -0.676 0.240 -1.613 0.660 RESID 37 (W): -1.949 ----- 0.792 1.653 -0.993 0.257 RESID 38 (D): 2.487 ----- -0.688 0.373 -0.452 0.284 RESID 39 (Q): -7.266 ----- -1.477 -0.569 -1.533 -0.409 RESID 40 (I): -3.530 ----- -1.243 -2.970 2.161 0.122 RESID 41 (F): -1.809 ----- -0.189 1.863 2.817 0.505 RESID 42 (F): 7.869 ----- -1.149 -0.945 -0.689 0.318 RESID 43 (W): 2.497 ----- -0.611 5.065 7.544 0.713 RESID 44 (I): -7.388 ----- 0.573 -3.107 -0.166 0.052 RESID 45 (G): 3.385 ----- 2.111 2.463 ----- -0.489 RESID 46 (K): 3.102 ----- -0.694 1.101 -1.329 0.976 RESID 47 (G): -0.354 ----- 1.144 -0.099 ----- 1.167 RESID 48 (A): 1.575 ----- -0.049 0.845 -0.897 -0.078 RESID 49 (N): 1.500 ----- -0.794 0.388 1.750 -0.139 RESID 50 (E): -13.303 ----- -0.254 0.823 -0.471 -1.147 RESID 51 (S): -1.627 ----- 2.418 -0.059 -2.171 0.337 RESID 52 (E): -0.156 ----- 1.965 -0.599 -0.775 -0.437 RESID 53 (K): -1.305 ----- -0.691 1.142 -0.243 0.023 RESID 54 (E): -2.201 ----- 0.127 -0.316 -0.332 -0.413 RESID 55 (A): -0.807 ----- ----- 1.230 -0.372 -0.889 RESID 56 (A): ----- ----- -0.771 0.844 1.017 ----- RESID 57 (A): -1.385 ----- 1.034 1.136 -1.089 0.153 RESID 58 (E): -0.275 ----- 0.646 0.248 -0.237 -0.875 RESID 59 (T): 4.423 ----- -0.290 0.513 -0.507 -0.075 RESID 60 (A): -1.909 ----- -0.875 0.273 0.332 0.580 RESID 61 (Q): -2.178 ----- 0.105 0.655 0.013 -0.022 RESID 62 (E): -0.416 ----- -4.699 -5.534 0.711 -0.007 RESID 63 (Y): -0.169 ----- -0.024 -0.083 1.066 0.472 RESID 64 (L): 1.223 ----- 0.707 1.105 -2.885 0.582 RESID 65 (R): 0.133 ----- -0.948 0.242 0.356 0.282 RESID 66 (S): 0.203 ----- -0.851 -0.144 -0.115 0.035 RESID 67 (H): 0.754 ----- ----- -0.620 -1.150 -0.283 RESID 68 (P): ----- ----- 1.184 -4.623 -1.920 ----- RESID 69 (G): 9.003 ----- 2.037 0.046 ----- 0.386 RESID 70 (S): 1.179 ----- -1.190 0.306 2.159 0.375 RESID 71 (R): 6.416 ----- -0.340 -1.955 0.243 -0.052 RESID 72 (D): 2.719 ----- -0.445 0.816 -1.149 -0.370 RESID 73 (L): -0.859 ----- 1.062 0.395 0.289 -0.512 RESID 74 (D): 0.330 ----- 0.367 0.409 -0.576 0.298 RESID 75 (T): -0.719 ----- ----- -0.586 0.502 -0.234 RESID 76 (P): ----- ----- -1.223 0.863 0.230 ----- RESID 77 (I): -0.173 ----- 0.606 -1.462 -1.017 -0.154 RESID 78 (I): 1.890 ----- 0.395 0.288 -0.695 0.615 RESID 79 (V): 2.842 ----- 0.109 1.339 -0.351 0.151 RESID 80 (V): 0.173 ----- -1.750 -1.625 -2.995 0.224 RESID 81 (K): 0.929 ----- 3.060 1.098 -0.661 -0.283 RESID 82 (Q): -0.393 ----- 0.965 -0.133 1.669 -0.579 RESID 83 (G): -3.895 ----- -1.859 -0.005 ----- -1.191 RESID 84 (F): -4.477 ----- 0.131 2.060 5.463 0.464 RESID 85 (E): 1.721 ----- ----- 5.314 -1.672 0.284 RESID 87 (P): ----- ----- -0.484 -1.937 -0.484 ----- RESID 88 (T): -3.305 ----- -2.388 -1.526 -0.686 -1.155 RESID 89 (F): -2.160 ----- -2.085 -0.167 1.932 -0.792 RESID 90 (T): -5.431 ----- 0.134 -0.136 -0.041 -0.183 RESID 91 (G): -2.592 ----- -0.840 -0.554 ----- -0.294 RESID 92 (W): -3.805 ----- -2.947 -0.977 0.036 -0.760 RESID 93 (F): 2.426 ----- -0.642 -2.601 0.974 0.183 RESID 94 (M): 0.807 ----- 0.020 1.302 -1.958 -0.616 RESID 95 (A): -2.534 ----- -0.598 -0.167 1.625 -0.307 RESID 96 (W): -2.024 ----- 0.582 1.759 0.798 0.113 RESID 97 (D): -11.995 ----- ----- 2.231 -3.306 1.114 RESID 98 (P): ----- ----- -2.409 -0.429 0.368 ----- RESID 99 (L): 0.398 ----- 0.897 -0.582 -1.383 0.260 RESID 100 (C): 4.987 ----- 1.071 3.034 -0.051 -0.542 RESID 101 (W): -3.879 ----- 1.259 -2.138 -1.840 0.491 RESID 102 (S): 0.077 ----- 1.010 1.030 -1.885 -0.500 RESID 103 (D): 1.736 ----- ----- 0.306 0.375 -0.200 RESID 104 (R): -0.722 ----- -0.827 -1.376 0.311 -0.421 RESID 105 (K): 3.167 ----- -0.919 -1.372 -0.404 -0.149 RESID 106 (S): 7.118 ----- 0.040 -1.115 -1.037 -0.034 DATA CS_STAT_INFO N RMS: 4.160 ppm Count: 99 Average Difference: -0.424 +/- 4.159 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.284 ppm Count: 98 Average Difference: 0.101 +/- 1.287 ppm DATA CS_STAT_INFO CA RMS: 1.777 ppm Count: 104 Average Difference: -0.013 +/- 1.786 ppm DATA CS_STAT_INFO CB RMS: 1.767 ppm Count: 96 Average Difference: 0.083 +/- 1.774 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 99 Average Difference: -0.037 +/- 0.620 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (R): N 117.187 117.187 120.417 -3.230 RESID 2 (R): C 172.315 172.315 175.390 -3.075 RESID 2 (R): CA 55.100 55.100 55.698 -0.598 RESID 2 (R): CB 29.000 29.000 30.429 -1.429 RESID 2 (R): H 7.766 7.766 8.170 -0.404 RESID 3 (L): N 125.426 125.426 121.117 4.309 RESID 3 (L): C 173.996 173.996 174.915 -0.919 RESID 3 (L): CA 52.600 52.600 53.471 -0.871 RESID 3 (L): CB 45.100 45.100 46.307 -1.207 RESID 3 (L): H 8.246 8.246 8.233 0.013 RESID 4 (F): N 122.682 122.682 120.503 2.179 RESID 4 (F): C 175.512 175.512 174.112 1.400 RESID 4 (F): CA 55.700 55.700 55.380 0.320 RESID 4 (F): CB 41.800 41.800 41.816 -0.016 RESID 4 (F): H 9.390 9.390 8.724 0.666 RESID 5 (E): N 125.826 125.826 122.570 3.256 RESID 5 (E): C 175.679 175.679 174.980 0.699 RESID 5 (E): CA 56.400 56.400 54.243 2.157 RESID 5 (E): CB 29.400 29.400 33.948 -4.548 RESID 5 (E): H 9.190 9.190 8.226 0.964 RESID 6 (C): N 121.540 121.540 119.273 2.267 RESID 6 (C): C 175.738 175.738 174.763 0.975 RESID 6 (C): CA 56.100 56.100 57.470 -1.370 RESID 6 (C): CB 28.200 28.200 28.939 -0.739 RESID 6 (C): H 8.158 8.158 8.218 -0.060 RESID 7 (S): N 116.299 116.299 115.425 0.874 RESID 7 (S): C 173.277 173.277 172.935 0.342 RESID 7 (S): CA 58.300 58.300 57.451 0.849 RESID 7 (S): CB 64.300 64.300 66.070 -1.770 RESID 7 (S): H 7.734 7.734 8.480 -0.746 RESID 8 (N): N 127.642 127.642 122.778 4.864 RESID 8 (N): C 177.812 177.812 174.880 2.932 RESID 8 (N): CA 55.900 55.900 53.387 2.513 RESID 8 (N): CB 39.200 39.200 39.537 -0.337 RESID 8 (N): H 8.006 8.006 8.591 -0.585 RESID 9 (K): N 122.472 122.472 119.778 2.694 RESID 9 (K): C 177.932 177.932 177.458 0.474 RESID 9 (K): CA 59.300 59.300 56.435 2.865 RESID 9 (K): CB 32.400 32.400 33.127 -0.727 RESID 9 (K): H 8.350 8.350 8.061 0.289 RESID 10 (T): N 109.478 109.478 114.873 -5.395 RESID 10 (T): C 175.241 175.241 174.913 0.328 RESID 10 (T): CA 62.400 62.400 62.051 0.349 RESID 10 (T): CB 69.700 69.700 68.709 0.991 RESID 10 (T): H 8.486 8.486 8.508 -0.022 RESID 11 (G): N 110.146 110.146 109.163 0.983 RESID 11 (G): C 172.717 172.717 174.328 -1.611 RESID 11 (G): CA 44.700 44.700 44.998 -0.298 RESID 11 (G): H 8.014 8.014 7.813 0.201 RESID 12 (R): N 117.911 117.911 118.311 -0.400 RESID 12 (R): C 173.660 173.660 175.912 -2.252 RESID 12 (R): CA 53.800 53.800 55.769 -1.969 RESID 12 (R): CB 32.400 32.400 29.450 2.950 RESID 12 (R): H 7.342 7.342 8.198 -0.856 RESID 13 (F): N 122.082 122.082 120.439 1.643 RESID 13 (F): C 174.525 174.525 174.978 -0.453 RESID 13 (F): CA 58.700 58.700 56.980 1.720 RESID 13 (F): CB 38.900 38.900 38.303 0.597 RESID 13 (F): H 8.462 8.462 8.195 0.267 RESID 14 (L): N 129.559 129.559 122.492 7.067 RESID 14 (L): C 174.071 174.071 175.493 -1.422 RESID 14 (L): CA 54.100 54.100 54.314 -0.214 RESID 14 (L): CB 45.500 45.500 43.056 2.444 RESID 14 (L): H 8.054 8.054 7.197 0.857 RESID 15 (A): N 126.873 126.873 130.585 -3.712 RESID 15 (A): C 176.826 176.826 176.522 0.304 RESID 15 (A): CA 49.900 49.900 50.623 -0.723 RESID 15 (A): CB 20.300 20.300 20.931 -0.631 RESID 15 (A): H 8.190 8.190 8.185 0.005 RESID 16 (T): N 120.557 120.557 119.154 1.403 RESID 16 (T): C 173.449 173.449 174.336 -0.887 RESID 16 (T): CA 61.500 61.500 62.942 -1.442 RESID 16 (T): CB 70.500 70.500 68.754 1.746 RESID 16 (T): H 9.014 9.014 8.619 0.395 RESID 17 (E): N 129.862 129.862 125.272 4.590 RESID 17 (E): C 175.703 175.703 175.785 -0.082 RESID 17 (E): CA 56.900 56.900 55.544 1.357 RESID 17 (E): CB 29.200 29.200 31.500 -2.300 RESID 17 (E): H 9.118 9.118 8.304 0.814 RESID 18 (I): N 128.992 128.992 119.392 9.600 RESID 18 (I): C 175.994 175.994 176.147 -0.153 RESID 18 (I): CA 59.600 59.600 60.870 -1.270 RESID 18 (I): CB 37.300 37.300 38.642 -1.342 RESID 18 (I): H 8.686 8.686 8.067 0.619 RESID 19 (V): N 127.812 127.812 118.532 9.280 RESID 19 (V): C 175.611 175.611 176.055 -0.444 RESID 19 (V): CA 62.700 62.700 63.691 -0.991 RESID 19 (V): CB 32.000 32.000 30.895 1.105 RESID 19 (V): H 8.422 8.422 8.125 0.297 RESID 20 (D): N 123.008 123.008 120.791 2.217 RESID 20 (D): C 175.669 175.669 175.600 0.069 RESID 20 (D): CA 54.900 54.900 52.955 1.945 RESID 20 (D): CB 38.500 38.500 42.922 -4.422 RESID 20 (D): H 8.894 8.894 8.329 0.565 RESID 21 (F): N 112.724 112.724 122.381 -9.657 RESID 21 (F): C 174.706 174.706 175.703 -0.997 RESID 21 (F): CA 56.200 56.200 58.022 -1.821 RESID 21 (F): CB 41.000 41.000 39.080 1.920 RESID 21 (F): H 6.261 6.261 8.569 -2.308 RESID 22 (T): N 112.022 112.022 113.776 -1.754 RESID 22 (T): C 175.111 175.111 174.716 0.395 RESID 22 (T): CA 60.100 60.100 61.764 -1.665 RESID 22 (T): H 9.422 9.422 8.294 1.128 RESID 23 (Q): N 122.305 122.305 122.613 -0.308 RESID 23 (Q): C 176.564 176.564 176.968 -0.404 RESID 23 (Q): CA 58.600 58.600 59.357 -0.757 RESID 23 (Q): CB 26.900 26.900 28.919 -2.019 RESID 23 (Q): H 9.470 9.470 9.189 0.281 RESID 24 (D): N 114.251 114.251 118.489 -4.238 RESID 24 (D): C 174.839 174.839 177.094 -2.255 RESID 24 (D): CA 55.700 55.700 56.633 -0.933 RESID 24 (D): CB 40.500 40.500 40.553 -0.053 RESID 24 (D): H 7.534 7.534 8.560 -1.026 RESID 25 (D): N 116.046 116.046 117.230 -1.184 RESID 25 (D): C 176.087 176.087 175.876 0.211 RESID 25 (D): CA 54.500 54.500 54.467 0.033 RESID 25 (D): CB 40.600 40.600 41.624 -1.024 RESID 25 (D): H 7.454 7.454 7.955 -0.501 RESID 26 (L): N 121.535 121.535 123.845 -2.310 RESID 26 (L): C 176.343 176.343 176.145 0.198 RESID 26 (L): CA 55.000 55.000 54.241 0.759 RESID 26 (L): CB 41.300 41.300 40.630 0.670 RESID 26 (L): H 8.014 8.014 7.330 0.684 RESID 27 (D): N 127.804 127.804 125.570 2.234 RESID 27 (D): C 176.947 176.947 176.689 0.258 RESID 27 (D): CA 54.000 54.000 53.488 0.512 RESID 27 (D): CB 43.400 43.400 42.420 0.980 RESID 27 (D): H 8.326 8.326 7.784 0.542 RESID 28 (E): N 123.641 123.641 119.377 4.264 RESID 28 (E): C 176.141 176.141 176.154 -0.013 RESID 28 (E): CA 54.500 54.500 57.752 -3.252 RESID 28 (E): CB 32.700 32.700 30.131 2.569 RESID 28 (E): H 8.278 8.278 8.723 -0.445 RESID 29 (N): N 120.901 120.901 117.627 3.274 RESID 29 (N): C 174.383 174.383 174.096 0.287 RESID 29 (N): CA 57.300 57.300 52.848 4.452 RESID 29 (N): CB 38.300 38.300 38.200 0.100 RESID 29 (N): H 8.022 8.022 8.336 -0.314 RESID 30 (D): N 125.016 125.016 119.621 5.395 RESID 30 (D): C 175.679 175.679 173.635 2.044 RESID 30 (D): CA 52.300 52.300 53.261 -0.961 RESID 30 (D): CB 41.000 41.000 44.347 -3.347 RESID 30 (D): H 8.142 8.142 7.737 0.405 RESID 31 (V): N 121.540 121.540 118.906 2.634 RESID 31 (V): C 175.675 175.675 174.621 1.054 RESID 31 (V): CA 62.000 62.000 61.544 0.456 RESID 31 (V): CB 32.800 32.800 34.222 -1.422 RESID 31 (V): H 8.158 8.158 8.652 -0.494 RESID 32 (Y): N 126.116 126.116 125.769 0.347 RESID 32 (Y): C 173.449 173.449 174.502 -1.053 RESID 32 (Y): CA 56.000 56.000 56.453 -0.453 RESID 32 (Y): H 8.294 8.294 8.999 -0.705 RESID 33 (L): N 121.235 121.235 116.052 5.183 RESID 33 (L): C 174.948 174.948 174.932 0.016 RESID 33 (L): CA 53.300 53.300 53.517 -0.217 RESID 33 (L): CB 45.700 45.700 44.667 1.033 RESID 33 (L): H 9.142 9.142 8.064 1.078 RESID 34 (L): N 127.452 127.452 122.590 4.862 RESID 34 (L): C 174.084 174.084 175.321 -1.237 RESID 34 (L): CA 53.200 53.200 53.932 -0.732 RESID 34 (L): CB 44.700 44.700 43.265 1.435 RESID 34 (L): H 9.686 9.686 7.968 1.718 RESID 35 (D): N 126.977 126.977 126.960 0.017 RESID 35 (D): C 177.009 177.009 175.973 1.036 RESID 35 (D): CA 52.600 52.600 54.582 -1.982 RESID 35 (D): CB 41.400 41.400 40.848 0.552 RESID 35 (D): H 9.446 9.446 8.407 1.039 RESID 36 (T): N 118.735 118.735 119.851 -1.116 RESID 36 (T): C 175.252 175.252 175.686 -0.434 RESID 36 (T): CA 60.500 60.500 61.283 -0.783 RESID 36 (T): CB 68.000 68.000 70.016 -2.016 RESID 36 (T): H 8.310 8.310 8.024 0.286 RESID 37 (W): N 122.289 122.289 124.060 -1.771 RESID 37 (W): C 177.189 177.189 177.523 -0.334 RESID 37 (W): CA 61.500 61.500 60.657 0.843 RESID 37 (W): CB 28.800 28.800 29.547 -0.747 RESID 37 (W): H 9.022 9.022 8.789 0.233 RESID 38 (D): N 117.370 117.370 116.344 1.026 RESID 38 (D): C 175.290 175.290 176.542 -1.252 RESID 38 (D): CA 55.400 55.400 55.298 0.102 RESID 38 (D): CB 41.100 41.100 39.863 1.237 RESID 38 (D): H 8.518 8.518 8.149 0.369 RESID 39 (Q): N 111.522 111.522 120.208 -8.686 RESID 39 (Q): C 173.099 173.099 175.133 -2.034 RESID 39 (Q): CA 54.500 54.500 55.614 -1.115 RESID 39 (Q): CB 28.900 28.900 28.546 0.354 RESID 39 (Q): H 7.118 7.118 7.948 -0.830 RESID 40 (I): N 121.103 121.103 125.978 -4.875 RESID 40 (I): C 174.406 174.406 174.878 -0.472 RESID 40 (I): CA 58.900 58.900 60.775 -1.875 RESID 40 (I): CB 38.900 38.900 38.025 0.875 RESID 40 (I): H 8.422 8.422 7.764 0.658 RESID 41 (F): N 123.856 123.856 125.802 -1.946 RESID 41 (F): C 174.537 174.537 175.467 -0.930 RESID 41 (F): CA 55.900 55.900 57.459 -1.559 RESID 41 (F): CB 42.200 42.200 42.161 0.039 RESID 41 (F): H 9.222 9.222 8.135 1.087 RESID 42 (F): N 127.400 127.400 119.829 7.571 RESID 42 (F): C 173.021 173.021 175.208 -2.187 RESID 42 (F): CA 56.300 56.300 56.985 -0.685 RESID 42 (F): CB 42.300 42.300 40.900 1.400 RESID 42 (F): H 9.358 9.358 9.055 0.303 RESID 43 (W): N 129.616 129.616 126.197 3.419 RESID 43 (W): C 174.538 174.538 176.716 -2.178 RESID 43 (W): CA 61.600 61.600 56.819 4.781 RESID 43 (W): CB 38.200 38.200 28.305 9.895 RESID 43 (W): H 9.646 9.646 8.916 0.730 RESID 44 (I): N 121.402 121.402 126.490 -5.088 RESID 44 (I): C 175.738 175.738 175.928 -0.190 RESID 44 (I): CA 57.600 57.600 62.906 -5.306 RESID 44 (I): CB 39.100 39.100 37.530 1.570 RESID 44 (I): H 7.838 7.838 7.915 -0.077 RESID 45 (G): N 114.403 114.403 111.043 3.360 RESID 45 (G): C 175.519 175.519 172.794 2.725 RESID 45 (G): CA 46.500 46.500 44.154 2.346 RESID 45 (G): H 7.742 7.742 8.209 -0.467 RESID 46 (K): N 123.585 123.585 119.112 4.473 RESID 46 (K): C 177.790 177.790 177.499 0.291 RESID 46 (K): CA 58.700 58.700 57.031 1.669 RESID 46 (K): CB 32.200 32.200 33.849 -1.649 RESID 46 (K): H 8.942 8.942 7.877 1.065 RESID 47 (G): N 107.819 107.819 106.885 0.934 RESID 47 (G): C 174.298 174.298 174.088 0.210 RESID 47 (G): CA 44.300 44.300 44.608 -0.308 RESID 47 (G): H 8.670 8.670 7.788 0.882 RESID 48 (A): N 123.965 123.965 123.011 0.954 RESID 48 (A): C 177.189 177.189 176.520 0.669 RESID 48 (A): CA 52.100 52.100 51.384 0.716 RESID 48 (A): CB 19.000 19.000 19.896 -0.896 RESID 48 (A): H 7.230 7.230 7.578 -0.348 RESID 49 (N): N 119.667 119.667 116.491 3.176 RESID 49 (N): C 175.797 175.797 176.740 -0.943 RESID 49 (N): CA 54.200 54.200 52.159 2.041 RESID 49 (N): CB 41.100 41.100 39.787 1.313 RESID 49 (N): H 8.526 8.526 8.279 0.247 RESID 50 (E): N 112.272 112.272 123.227 -10.955 RESID 50 (E): C 178.128 178.128 178.282 -0.154 RESID 50 (E): CA 59.600 59.600 59.047 0.553 RESID 50 (E): CB 29.300 29.300 29.689 -0.389 RESID 50 (E): H 7.814 7.814 9.012 -1.198 RESID 51 (S): N 113.952 113.952 115.992 -2.040 RESID 51 (S): C 177.874 177.874 176.547 1.327 RESID 51 (S): CA 61.100 61.100 61.761 -0.661 RESID 51 (S): CB 60.900 60.900 63.150 -2.250 RESID 51 (S): H 8.342 8.342 7.900 0.442 RESID 52 (E): N 119.930 119.930 119.544 0.386 RESID 52 (E): C 178.827 178.827 177.274 1.553 RESID 52 (E): CA 57.900 57.900 58.323 -0.423 RESID 52 (E): CB 29.300 29.300 29.725 -0.425 RESID 52 (E): H 7.806 7.806 8.411 -0.605 RESID 53 (K): N 118.112 118.112 118.292 -0.180 RESID 53 (K): C 178.802 178.802 178.194 0.608 RESID 53 (K): CA 60.000 60.000 57.757 2.243 RESID 53 (K): CB 32.200 32.200 33.081 -0.881 RESID 53 (K): H 7.670 7.670 7.810 -0.140 RESID 54 (E): N 117.700 117.700 118.971 -1.271 RESID 54 (E): C 177.733 177.733 177.650 0.083 RESID 54 (E): CA 58.200 58.200 57.994 0.206 RESID 54 (E): CB 29.300 29.300 30.083 -0.783 RESID 54 (E): H 7.934 7.934 8.071 -0.137 RESID 55 (A): N 120.395 120.395 121.267 -0.872 RESID 55 (A): CA 52.200 52.200 51.101 1.099 RESID 55 (A): CB 17.200 17.200 18.418 -1.218 RESID 55 (A): H 7.238 7.238 7.849 -0.611 RESID 56 (A): C 177.526 177.526 178.355 -0.829 RESID 56 (A): CA 55.600 55.600 54.960 0.640 RESID 56 (A): CB 19.600 19.600 18.541 1.059 RESID 57 (A): N 117.753 117.753 116.843 0.910 RESID 57 (A): C 180.072 180.072 178.767 1.305 RESID 57 (A): CA 55.200 55.200 53.497 1.703 RESID 57 (A): CB 17.400 17.400 18.061 -0.661 RESID 57 (A): H 7.990 7.990 8.357 -0.367 RESID 58 (E): N 118.444 118.444 118.142 0.302 RESID 58 (E): C 179.225 179.225 178.191 1.034 RESID 58 (E): CA 59.600 59.600 58.038 1.562 RESID 58 (E): CB 28.900 28.900 30.257 -1.357 RESID 58 (E): H 7.582 7.582 7.803 -0.221 RESID 59 (T): N 119.842 119.842 117.024 2.818 RESID 59 (T): C 175.781 175.781 175.922 -0.141 RESID 59 (T): CA 66.200 66.200 65.699 0.501 RESID 59 (T): CB 67.600 67.600 68.259 -0.659 RESID 59 (T): H 8.422 8.422 8.330 0.092 RESID 60 (A): N 122.454 122.454 125.100 -2.646 RESID 60 (A): C 178.583 178.583 178.837 -0.254 RESID 60 (A): CA 55.200 55.200 55.609 -0.409 RESID 60 (A): CB 18.100 18.100 17.860 0.239 RESID 60 (A): H 7.966 7.966 7.865 0.101 RESID 61 (Q): N 115.462 115.462 118.493 -3.031 RESID 61 (Q): C 178.101 178.101 178.551 -0.450 RESID 61 (Q): CA 58.900 58.900 58.778 0.122 RESID 61 (Q): CB 28.100 28.100 27.928 0.172 RESID 61 (Q): H 7.598 7.598 8.274 -0.676 RESID 62 (E): N 120.883 120.883 121.234 -0.351 RESID 62 (E): C 174.071 174.071 178.930 -4.859 RESID 62 (E): CA 54.100 54.100 59.485 -5.385 RESID 62 (E): CB 30.300 30.300 29.560 0.740 RESID 62 (E): H 7.910 7.910 7.979 -0.069 RESID 63 (Y): N 118.888 118.888 120.143 -1.255 RESID 63 (Y): C 177.874 177.874 177.489 0.385 RESID 63 (Y): CA 61.100 61.100 60.564 0.536 RESID 63 (Y): CB 39.500 39.500 38.785 0.715 RESID 63 (Y): H 8.182 8.182 8.109 0.073 RESID 64 (L): N 119.930 119.930 120.279 -0.349 RESID 64 (L): C 178.536 178.536 178.641 -0.105 RESID 64 (L): CA 57.900 57.900 57.966 -0.066 RESID 64 (L): CB 38.900 38.900 41.823 -2.923 RESID 64 (L): H 7.806 7.806 7.849 -0.043 RESID 65 (R): N 117.322 117.322 117.274 0.048 RESID 65 (R): C 177.436 177.436 177.534 -0.098 RESID 65 (R): CA 58.600 58.600 58.447 0.153 RESID 65 (R): CB 30.400 30.400 30.546 -0.146 RESID 65 (R): H 8.054 8.054 8.173 -0.119 RESID 66 (S): N 111.783 111.783 111.329 0.454 RESID 66 (S): C 173.652 173.652 174.356 -0.704 RESID 66 (S): CA 58.900 58.900 58.544 0.356 RESID 66 (S): CB 63.800 63.800 63.745 0.055 RESID 66 (S): H 7.550 7.550 7.617 -0.067 RESID 67 (H): N 124.135 124.135 124.313 -0.178 RESID 67 (H): CA 55.700 55.700 55.773 -0.072 RESID 67 (H): CB 29.200 29.200 30.513 -1.313 RESID 67 (H): H 7.134 7.134 7.709 -0.575 RESID 68 (P): C 178.101 178.101 177.217 0.884 RESID 68 (P): CA 58.900 58.900 64.417 -5.517 RESID 68 (P): CB 29.900 29.900 31.558 -1.658 RESID 69 (G): N 115.697 115.697 105.615 10.082 RESID 69 (G): C 176.641 176.641 174.979 1.662 RESID 69 (G): CA 45.000 45.000 45.123 -0.123 RESID 69 (G): H 7.926 7.926 7.351 0.575 RESID 70 (S): N 115.440 115.440 114.734 0.706 RESID 70 (S): C 173.277 173.277 174.399 -1.122 RESID 70 (S): CA 58.300 58.300 58.588 -0.288 RESID 70 (S): CB 64.300 64.300 62.195 2.105 RESID 70 (S): H 8.030 8.030 7.993 0.037 RESID 71 (R): N 127.642 127.642 119.687 7.955 RESID 71 (R): C 175.849 175.849 175.350 0.499 RESID 71 (R): CA 53.900 53.900 55.649 -1.749 RESID 71 (R): CB 30.900 30.900 30.676 0.224 RESID 71 (R): H 8.006 8.006 7.928 0.078 RESID 72 (D): N 120.975 120.975 120.146 0.829 RESID 72 (D): C 176.087 176.087 174.593 1.494 RESID 72 (D): CA 54.500 54.500 54.375 0.125 RESID 72 (D): CB 40.900 40.900 41.539 -0.639 RESID 72 (D): H 8.182 8.182 8.391 -0.209 RESID 73 (L): N 121.535 121.535 122.051 -0.516 RESID 73 (L): C 177.020 177.020 176.772 0.248 RESID 73 (L): CA 55.000 55.000 54.276 0.724 RESID 73 (L): CB 42.000 42.000 42.536 -0.536 RESID 73 (L): H 8.014 8.014 8.198 -0.184 RESID 74 (D): N 120.525 120.525 119.327 1.198 RESID 74 (D): C 175.797 175.797 175.626 0.171 RESID 74 (D): CA 54.200 54.200 53.552 0.648 RESID 74 (D): CB 41.000 41.000 41.067 -0.067 RESID 74 (D): H 8.134 8.134 8.073 0.061 RESID 75 (T): N 116.656 116.656 117.690 -1.034 RESID 75 (T): CA 59.700 59.700 61.234 -1.534 RESID 75 (T): CB 69.600 69.600 68.720 0.880 RESID 75 (T): H 7.814 7.814 7.986 -0.172 RESID 76 (P): C 174.538 174.538 175.632 -1.094 RESID 76 (P): CA 63.500 63.500 62.584 0.916 RESID 76 (P): CB 32.600 32.600 32.263 0.337 RESID 77 (I): N 121.402 121.402 122.043 -0.641 RESID 77 (I): C 176.132 176.132 175.255 0.877 RESID 77 (I): CA 59.100 59.100 60.607 -1.507 RESID 77 (I): CB 39.000 39.000 40.493 -1.493 RESID 77 (I): H 7.838 7.838 8.100 -0.262 RESID 78 (I): N 130.292 130.292 128.910 1.382 RESID 78 (I): C 175.084 175.084 174.355 0.729 RESID 78 (I): CA 59.900 59.900 59.052 0.848 RESID 78 (I): CB 39.000 39.000 40.876 -1.876 RESID 78 (I): H 8.910 8.910 8.894 0.016 RESID 79 (V): N 129.237 129.237 125.297 3.940 RESID 79 (V): C 175.907 175.907 175.680 0.227 RESID 79 (V): CA 63.200 63.200 61.468 1.732 RESID 79 (V): CB 31.700 31.700 32.586 -0.885 RESID 79 (V): H 8.670 8.670 8.552 0.118 RESID 80 (V): N 128.354 128.354 127.285 1.069 RESID 80 (V): C 172.823 172.823 174.616 -1.793 RESID 80 (V): CA 59.400 59.400 59.906 -0.506 RESID 80 (V): CB 32.600 32.600 34.022 -1.422 RESID 80 (V): H 9.598 9.598 8.319 1.279 RESID 81 (K): N 123.077 123.077 120.366 2.711 RESID 81 (K): C 178.101 178.101 174.501 3.600 RESID 81 (K): CA 54.400 54.400 54.275 0.125 RESID 81 (K): CB 34.300 34.300 35.741 -1.441 RESID 81 (K): H 8.198 8.198 8.238 -0.040 RESID 82 (Q): N 121.436 121.436 120.008 1.428 RESID 82 (Q): C 177.068 177.068 176.349 0.719 RESID 82 (Q): CA 56.200 56.200 56.917 -0.717 RESID 82 (Q): CB 29.400 29.400 27.149 2.251 RESID 82 (Q): H 7.910 7.910 8.411 -0.501 RESID 83 (G): N 110.688 110.688 112.990 -2.302 RESID 83 (G): C 173.348 173.348 174.443 -1.095 RESID 83 (G): CA 45.000 45.000 44.941 0.059 RESID 83 (G): H 8.382 8.382 8.298 0.084 RESID 84 (F): N 119.493 119.493 122.183 -2.690 RESID 84 (F): C 175.035 175.035 174.742 0.293 RESID 84 (F): CA 57.300 57.300 55.730 1.570 RESID 84 (F): CB 42.200 42.200 38.452 3.748 RESID 84 (F): H 7.910 7.910 7.329 0.581 RESID 85 (E): N 124.672 124.672 124.324 0.348 RESID 85 (E): CA 59.000 59.000 53.910 5.090 RESID 85 (E): CB 29.700 29.700 30.464 -0.764 RESID 85 (E): H 8.142 8.142 8.385 -0.243 RESID 87 (P): C 178.284 178.284 176.777 1.507 RESID 87 (P): CA 64.100 64.100 64.246 -0.146 RESID 87 (P): CB 31.100 31.100 31.970 -0.870 RESID 88 (T): N 106.959 106.959 111.560 -4.601 RESID 88 (T): C 174.182 174.182 174.009 0.173 RESID 88 (T): CA 62.900 62.900 60.727 2.174 RESID 88 (T): CB 68.000 68.000 68.675 -0.675 RESID 88 (T): H 7.110 7.110 7.767 -0.657 RESID 89 (F): N 118.766 118.766 121.195 -2.429 RESID 89 (F): C 175.468 175.468 175.644 -0.176 RESID 89 (F): CA 59.800 59.800 60.159 -0.359 RESID 89 (F): CB 40.700 40.700 39.789 0.911 RESID 89 (F): H 7.198 7.198 7.634 -0.436 RESID 90 (T): N 107.050 107.050 113.656 -6.606 RESID 90 (T): C 177.260 177.260 175.572 1.688 RESID 90 (T): CA 64.600 64.600 61.397 3.203 RESID 90 (T): CB 67.900 67.900 67.007 0.893 RESID 90 (T): H 7.446 7.446 7.912 -0.466 RESID 91 (G): N 106.738 106.738 109.660 -2.922 RESID 91 (G): C 174.422 174.422 174.852 -0.430 RESID 91 (G): CA 46.000 46.000 45.312 0.688 RESID 91 (G): H 7.646 7.646 8.615 -0.969 RESID 92 (W): N 117.500 117.500 120.165 -2.665 RESID 92 (W): C 174.209 174.209 176.444 -2.235 RESID 92 (W): CA 56.900 56.900 58.168 -1.268 RESID 92 (W): CB 29.400 29.400 28.989 0.411 RESID 92 (W): H 6.790 6.790 7.436 -0.646 RESID 93 (F): N 119.092 119.092 116.583 2.509 RESID 93 (F): C 175.953 175.953 176.549 -0.596 RESID 93 (F): CA 56.700 56.700 58.292 -1.592 RESID 93 (F): CB 40.300 40.300 39.651 0.649 RESID 93 (F): H 7.750 7.750 7.451 0.299 RESID 94 (M): N 121.554 121.554 122.128 -0.574 RESID 94 (M): C 175.738 175.738 176.498 -0.760 RESID 94 (M): CA 57.600 57.600 55.914 1.686 RESID 94 (M): CB 32.000 32.000 33.138 -1.138 RESID 94 (M): H 8.654 8.654 8.656 -0.002 RESID 95 (A): N 119.777 119.777 124.231 -4.454 RESID 95 (A): C 175.441 175.441 175.489 -0.048 RESID 95 (A): CA 51.300 51.300 51.905 -0.605 RESID 95 (A): CB 20.700 20.700 19.227 1.473 RESID 95 (A): H 7.750 7.750 8.195 -0.445 RESID 96 (W): N 120.813 120.813 122.741 -1.928 RESID 96 (W): C 175.488 175.488 174.467 1.021 RESID 96 (W): CA 57.700 57.700 56.125 1.575 RESID 96 (W): CB 30.400 30.400 30.557 -0.157 RESID 96 (W): H 8.254 8.254 8.019 0.235 RESID 97 (D): N 117.140 117.140 129.011 -11.871 RESID 97 (D): CA 53.700 53.700 50.928 2.772 RESID 97 (D): CB 39.600 39.600 42.958 -3.358 RESID 97 (D): H 8.958 8.958 8.041 0.917 RESID 98 (P): C 174.071 174.071 176.261 -2.190 RESID 98 (P): CA 63.100 63.100 64.947 -1.847 RESID 98 (P): CB 32.400 32.400 31.783 0.617 RESID 99 (L): N 118.888 118.888 114.720 4.168 RESID 99 (L): C 177.519 177.519 176.541 0.978 RESID 99 (L): CA 54.400 54.400 54.062 0.339 RESID 99 (L): CB 40.500 40.500 41.183 -0.683 RESID 99 (L): H 8.182 8.182 7.682 0.500 RESID 100 (C): N 118.788 118.788 117.396 1.392 RESID 100 (C): C 174.685 174.685 173.419 1.266 RESID 100 (C): CA 60.800 60.800 58.242 2.558 RESID 100 (C): CB 27.400 27.400 27.250 0.150 RESID 100 (C): H 6.862 6.862 7.015 -0.153 RESID 101 (W): N 117.558 117.558 122.004 -4.446 RESID 101 (W): C 176.478 176.478 174.536 1.942 RESID 101 (W): CA 54.400 54.400 55.698 -1.298 RESID 101 (W): CB 28.200 28.200 31.143 -2.943 RESID 101 (W): H 7.662 7.662 6.447 1.215 RESID 102 (S): N 115.626 115.626 117.218 -1.592 RESID 102 (S): C 174.303 174.303 173.615 0.688 RESID 102 (S): CA 58.900 58.900 57.723 1.177 RESID 102 (S): CB 63.700 63.700 66.087 -2.387 RESID 102 (S): H 7.734 7.734 8.195 -0.461 RESID 103 (D): N 121.936 121.936 118.369 3.567 RESID 103 (D): CA 54.400 54.400 54.732 -0.332 RESID 103 (D): CB 40.600 40.600 40.445 0.155 RESID 103 (D): H 8.254 8.254 8.718 -0.464 RESID 104 (R): N 120.567 120.567 119.397 1.170 RESID 104 (R): C 176.177 176.177 176.532 -0.355 RESID 104 (R): CA 56.000 56.000 56.771 -0.771 RESID 104 (R): CB 30.300 30.300 30.713 -0.413 RESID 104 (R): H 7.910 7.910 7.942 -0.032 RESID 105 (K): N 121.805 121.805 119.450 2.355 RESID 105 (K): C 176.141 176.141 175.989 0.152 RESID 105 (K): CA 56.100 56.100 57.694 -1.594 RESID 105 (K): CB 32.800 32.800 33.306 -0.506 RESID 105 (K): H 8.094 8.094 8.191 -0.097 RESID 106 (S): N 116.792 116.792 110.341 6.451 RESID 106 (S): C 172.841 172.841 172.859 -0.018 RESID 106 (S): CA 57.900 57.900 57.895 0.006 RESID 106 (S): CB 63.800 63.800 63.325 0.475 RESID 106 (S): H 8.030 8.030 7.662 0.368 N HA C CA CB H RESID 3 (L): 4.309 ----- -0.919 -0.871 -1.207 0.013 RESID 4 (F): 2.179 ----- 1.400 0.320 -0.016 0.666 RESID 5 (E): 3.256 ----- 0.699 2.157 -4.548 0.964 RESID 6 (C): 2.267 ----- 0.975 -1.370 -0.739 -0.060 RESID 7 (S): 0.874 ----- 0.342 0.849 -1.770 -0.746 RESID 8 (N): 4.864 ----- 2.932 2.513 -0.337 -0.585 RESID 9 (K): 2.694 ----- 0.474 2.865 -0.727 0.289 RESID 10 (T): -5.395 ----- 0.328 0.349 0.991 -0.022 RESID 11 (G): 0.983 ----- -1.611 -0.298 ----- 0.201 RESID 12 (R): -0.400 ----- -2.252 -1.969 2.950 -0.856 RESID 13 (F): 1.643 ----- -0.453 1.720 0.597 0.267 RESID 14 (L): 7.067 ----- -1.422 -0.214 2.444 0.857 RESID 15 (A): -3.712 ----- 0.304 -0.723 -0.631 0.005 RESID 16 (T): 1.403 ----- -0.887 -1.442 1.746 0.395 RESID 17 (E): 4.590 ----- -0.082 1.357 -2.300 0.814 RESID 18 (I): 9.600 ----- -0.153 -1.270 -1.342 0.619 RESID 19 (V): 9.280 ----- -0.444 -0.991 1.105 0.297 RESID 20 (D): 2.217 ----- 0.069 1.945 -4.422 0.565 RESID 21 (F): -9.657 ----- -0.997 -1.821 1.920 -2.308 RESID 22 (T): -1.754 ----- 0.395 -1.665 ----- 1.128 RESID 23 (Q): -0.308 ----- -0.404 -0.757 -2.019 0.281 RESID 24 (D): -4.238 ----- -2.255 -0.933 -0.053 -1.026 RESID 25 (D): -1.184 ----- 0.211 0.033 -1.024 -0.501 RESID 26 (L): -2.310 ----- 0.198 0.759 0.670 0.684 RESID 27 (D): 2.234 ----- 0.258 0.512 0.980 0.542 RESID 28 (E): 4.264 ----- -0.013 -3.252 2.569 -0.445 RESID 29 (N): 3.274 ----- 0.287 4.452 0.100 -0.314 RESID 30 (D): 5.395 ----- 2.044 -0.961 -3.347 0.405 RESID 31 (V): 2.634 ----- 1.054 0.456 -1.422 -0.494 RESID 32 (Y): 0.347 ----- -1.053 -0.453 ----- -0.705 RESID 33 (L): 5.183 ----- 0.016 -0.217 1.033 1.078 RESID 34 (L): 4.862 ----- -1.237 -0.732 1.435 1.718 RESID 35 (D): 0.017 ----- 1.036 -1.982 0.552 1.039 RESID 36 (T): -1.116 ----- -0.434 -0.783 -2.016 0.286 RESID 37 (W): -1.771 ----- -0.334 0.843 -0.747 0.233 RESID 38 (D): 1.026 ----- -1.252 0.102 1.237 0.369 RESID 39 (Q): -8.686 ----- -2.034 -1.115 0.354 -0.830 RESID 40 (I): -4.875 ----- -0.472 -1.875 0.875 0.658 RESID 41 (F): -1.946 ----- -0.930 -1.559 0.039 1.087 RESID 42 (F): 7.571 ----- -2.187 -0.685 1.400 0.303 RESID 43 (W): 3.419 ----- -2.178 4.781 9.895 0.730 RESID 44 (I): -5.088 ----- -0.190 -5.306 1.570 -0.077 RESID 45 (G): 3.360 ----- 2.725 2.346 ----- -0.467 RESID 46 (K): 4.473 ----- 0.291 1.669 -1.649 1.065 RESID 47 (G): 0.934 ----- 0.210 -0.308 ----- 0.882 RESID 48 (A): 0.954 ----- 0.669 0.716 -0.896 -0.348 RESID 49 (N): 3.176 ----- -0.943 2.041 1.313 0.247 RESID 50 (E): -10.955 ----- -0.154 0.553 -0.389 -1.198 RESID 51 (S): -2.040 ----- 1.327 -0.661 -2.250 0.442 RESID 52 (E): 0.386 ----- 1.553 -0.423 -0.425 -0.605 RESID 53 (K): -0.180 ----- 0.608 2.243 -0.881 -0.140 RESID 54 (E): -1.271 ----- 0.083 0.206 -0.783 -0.137 RESID 55 (A): -0.872 ----- ----- 1.099 -1.218 -0.611 RESID 56 (A): ----- ----- -0.829 0.640 1.059 ----- RESID 57 (A): 0.910 ----- 1.305 1.703 -0.661 -0.367 RESID 58 (E): 0.302 ----- 1.034 1.562 -1.357 -0.221 RESID 59 (T): 2.818 ----- -0.141 0.501 -0.659 0.092 RESID 60 (A): -2.646 ----- -0.254 -0.409 0.239 0.101 RESID 61 (Q): -3.031 ----- -0.450 0.122 0.172 -0.676 RESID 62 (E): -0.351 ----- -4.859 -5.385 0.740 -0.069 RESID 63 (Y): -1.255 ----- 0.385 0.536 0.715 0.073 RESID 64 (L): -0.349 ----- -0.105 -0.066 -2.923 -0.043 RESID 65 (R): 0.048 ----- -0.098 0.153 -0.146 -0.119 RESID 66 (S): 0.454 ----- -0.704 0.356 0.055 -0.067 RESID 67 (H): -0.178 ----- ----- -0.072 -1.313 -0.575 RESID 68 (P): ----- ----- 0.884 -5.517 -1.658 ----- RESID 69 (G): 10.082 ----- 1.662 -0.123 ----- 0.575 RESID 70 (S): 0.706 ----- -1.122 -0.288 2.105 0.037 RESID 71 (R): 7.955 ----- 0.499 -1.749 0.224 0.078 RESID 72 (D): 0.829 ----- 1.494 0.125 -0.639 -0.209 RESID 73 (L): -0.516 ----- 0.248 0.724 -0.536 -0.184 RESID 74 (D): 1.198 ----- 0.171 0.648 -0.067 0.061 RESID 75 (T): -1.034 ----- ----- -1.534 0.880 -0.172 RESID 76 (P): ----- ----- -1.094 0.916 0.337 ----- RESID 77 (I): -0.641 ----- 0.877 -1.507 -1.493 -0.262 RESID 78 (I): 1.382 ----- 0.729 0.848 -1.876 0.016 RESID 79 (V): 3.940 ----- 0.227 1.732 -0.885 0.118 RESID 80 (V): 1.069 ----- -1.793 -0.506 -1.422 1.279 RESID 81 (K): 2.711 ----- 3.600 0.125 -1.441 -0.040 RESID 82 (Q): 1.428 ----- 0.719 -0.717 2.251 -0.501 RESID 83 (G): -2.302 ----- -1.095 0.059 ----- 0.084 RESID 84 (F): -2.690 ----- 0.293 1.570 3.748 0.581 RESID 85 (E): 0.348 ----- ----- 5.090 -0.764 -0.243 RESID 87 (P): ----- ----- 1.507 -0.146 -0.870 ----- RESID 88 (T): -4.601 ----- 0.173 2.174 -0.675 -0.657 RESID 89 (F): -2.429 ----- -0.176 -0.359 0.911 -0.436 RESID 90 (T): -6.606 ----- 1.688 3.203 0.893 -0.466 RESID 91 (G): -2.922 ----- -0.430 0.688 ----- -0.969 RESID 92 (W): -2.665 ----- -2.235 -1.268 0.411 -0.646 RESID 93 (F): 2.509 ----- -0.596 -1.592 0.649 0.299 RESID 94 (M): -0.574 ----- -0.760 1.686 -1.138 -0.002 RESID 95 (A): -4.454 ----- -0.048 -0.605 1.473 -0.445 RESID 96 (W): -1.928 ----- 1.021 1.575 -0.157 0.235 RESID 97 (D): -11.871 ----- ----- 2.772 -3.358 0.917 RESID 98 (P): ----- ----- -2.190 -1.847 0.617 ----- RESID 99 (L): 4.168 ----- 0.978 0.339 -0.683 0.500 RESID 100 (C): 1.392 ----- 1.266 2.558 0.150 -0.153 RESID 101 (W): -4.446 ----- 1.942 -1.298 -2.943 1.215 RESID 102 (S): -1.592 ----- 0.688 1.177 -2.387 -0.461 RESID 103 (D): 3.567 ----- ----- -0.332 0.155 -0.464 RESID 104 (R): 1.170 ----- -0.355 -0.771 -0.413 -0.032 RESID 105 (K): 2.355 ----- 0.152 -1.594 -0.506 -0.097 RESID 106 (S): 6.451 ----- -0.018 0.006 0.475 0.368 DATA CS_STAT_INFO N RMS: 4.016 ppm Count: 99 Average Difference: -0.388 +/- 4.017 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.276 ppm Count: 98 Average Difference: 0.038 +/- 1.282 ppm DATA CS_STAT_INFO CA RMS: 1.765 ppm Count: 104 Average Difference: -0.073 +/- 1.772 ppm DATA CS_STAT_INFO CB RMS: 1.828 ppm Count: 96 Average Difference: 0.162 +/- 1.830 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 99 Average Difference: -0.043 +/- 0.624 ppm